Hmdb loader

Showing metabocard for 5-Nonanone (HMDB0246832)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:50:43 UTC
Update Date2021-09-26 22:56:09 UTC
HMDB IDHMDB0246832
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Nonanone
Description5-Nonanone 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. Based on a literature review very few articles have been published on 5-Nonanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-nonanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Nonanone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246832 (5-Nonanone)


  Mrv1652309112101512D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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 HMDB0246832 (5-Nonanone)

HMDB0246832
     RDKit          3D
5-Nonanone
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9912    0.5809    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.3528    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.5835    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.0919   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.1430   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -2.2684   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.8862   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.5407   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    0.7045   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.2585    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.4093    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.2898   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.9999    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3194    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1285    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -0.6854    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.5652    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.8936   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.0262   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.1615   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.5342   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.2213   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.6812    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    1.7450   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.5708   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.1921    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -0.5137    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -1.1777   -0.3971 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
  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0246832 (5-Nonanone)


  Mrv1652309112101512D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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>
HMDB0246832

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
WSGCRAOTEDLMFQ-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.242

> <EXACT_MASS>
142.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.37960607052385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-5-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.285626162333333

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346977420291243

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.852599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nonanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246832 (5-Nonanone)

HMDB0246832
     RDKit          3D
5-Nonanone
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9912    0.5809    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.3528    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.5835    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.0919   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.1430   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -2.2684   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.8862   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.5407   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    0.7045   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.2585    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.4093    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.2898   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.9999    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3194    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1285    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -0.6854    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.5652    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.8936   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.0262   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.1615   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.5342   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.2213   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.6812    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    1.7450   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.5708   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.1921    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -0.5137    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -1.1777   -0.3971 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
  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

PDB for HMDB0246832 (5-Nonanone)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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 HMDB0246832 (5-Nonanone)

COMPND    HMDB0246832
HETATM    1  C1  UNL     1       3.991   0.581   0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.870   0.353   1.406  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.828  -0.584   0.874  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.148  -0.092  -0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.160  -1.143  -0.758  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.579  -2.268  -0.931  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.280  -0.886  -0.929  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.654   0.541  -0.595  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.147   0.704  -0.778  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.897  -0.258   0.149  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.317  -0.409   0.016  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.724   1.290  -0.398  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.867   1.000   0.956  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.447   1.319   1.746  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.336  -0.129   2.285  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.042  -0.685   1.655  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.319  -1.565   0.714  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.699   0.894  -0.203  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.875  -0.026  -1.236  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.674  -1.161  -1.931  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.813  -1.534  -0.191  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.122   1.221  -1.266  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.433   0.681   0.484  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.426   1.745  -0.463  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.487   0.571  -1.799  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.822   0.192   0.537  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.268  -0.514   1.037  1.00  0.00           H  
HETATM   28  H18 UNL     1      -4.178  -1.178  -0.397  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    7
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   26   27   28
END
Download

SMILES for HMDB0246832 (5-Nonanone)

CCCCC(=O)CCCC
Download

INCHI for HMDB0246832 (5-Nonanone)

InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H18O
Average Molecular Weight142.242
Monoisotopic Molecular Weight142.1357652
IUPAC Namenonan-5-one
Traditional Name5-nonanone
CAS Registry NumberNot Available
SMILES
CCCCC(=O)CCCC
InChI Identifier
InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
InChI KeyWSGCRAOTEDLMFQ-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 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
logP3.1ALOGPS
logP3.29ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability18.38 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]+137.16430932474
DeepCCS[M-H]-134.88830932474
DeepCCS[M-2H]-171.20630932474
DeepCCS[M+Na]+146.17630932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-NonanoneCCCCC(=O)CCCC1329.6Standard polar33892256
5-NonanoneCCCCC(=O)CCCC1042.5Standard non polar33892256
5-NonanoneCCCCC(=O)CCCC1056.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Nonanone,1TMS,isomer #1CCCC=C(CCCC)O[Si](C)(C)C1243.2Semi standard non polar33892256
5-Nonanone,1TMS,isomer #1CCCC=C(CCCC)O[Si](C)(C)C1223.3Standard non polar33892256
5-Nonanone,1TMS,isomer #1CCCC=C(CCCC)O[Si](C)(C)C1246.8Standard polar33892256
5-Nonanone,1TBDMS,isomer #1CCCC=C(CCCC)O[Si](C)(C)C(C)(C)C1456.2Semi standard non polar33892256
5-Nonanone,1TBDMS,isomer #1CCCC=C(CCCC)O[Si](C)(C)C(C)(C)C1403.0Standard non polar33892256
5-Nonanone,1TBDMS,isomer #1CCCC=C(CCCC)O[Si](C)(C)C(C)(C)C1430.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nonanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-5626a28a6609f23435e82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nonanone 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 - 5-Nonanone 10V, Positive-QTOFsplash10-053r-9200000000-9f639de491339d41af612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonanone 20V, Positive-QTOFsplash10-053r-9000000000-9230eeb745faadebbdde2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonanone 40V, Positive-QTOFsplash10-0a5c-9000000000-c039d4372bca6c8779352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonanone 10V, Negative-QTOFsplash10-0006-0900000000-31a4c0b614cfbc7c31562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonanone 20V, Negative-QTOFsplash10-0006-6900000000-1a4e7fd5d2ca1d354f312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonanone 40V, Negative-QTOFsplash10-0a4j-9000000000-64929e9c95346198f1af2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID9976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5-Nonanone
METLIN IDNot Available
PubChem Compound10405
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]