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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:42:00 UTC

Update Date

2023-02-21 17:20:14 UTC

HMDB ID

HMDB0031266

Secondary Accession Numbers

HMDB0013822
HMDB13822
HMDB31266

Metabolite Identification

Common Name

2-Nonanone

Description

2-Nonanone, also known as beta-nonanone or N-C7H15COCH3, 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. Thus, 2-nonanone is considered to be an oxygenated hydrocarbon. 2-Nonanone exists in all living species, ranging from bacteria to plants to humans. 2-Nonanone is a sweet, earthy, and fishy tasting compound. 2-Nonanone is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), gingers (Zingiber officinale), and cloves (Syzygium aromaticum) and in a lower concentration in beer. 2-Nonanone has also been detected, but not quantified in, several different foods, such as asparagus (Asparagus officinalis), garden tomatoes (Solanum lycopersicum), anatidaes (Anatidae), alcoholic beverages, and fruits. This could make 2-nonanone a potential biomarker for the consumption of these foods. 2-Nonanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-Nonanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, and nonalcoholic fatty liver disease; 2-nonanone has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 2-Nonanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

COMPND    HMDB0031266
HETATM    1  C1  UNL     1       3.781   0.869   0.943  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.645  -0.101   0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.549   0.655  -0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.398  -0.233  -0.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.213  -0.847   0.745  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.380  -1.742   0.402  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.485  -0.983  -0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.024   0.115   0.525  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.639   1.519   0.265  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.805  -0.116   1.451  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.220   1.294   0.008  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.404   1.675   1.584  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.531   0.273   1.502  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.307  -0.516   1.567  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.042  -0.941   0.008  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.235   1.491   0.532  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.024   1.106  -1.016  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.730  -1.066  -1.147  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.324   0.392  -1.056  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.573  -0.082   1.456  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.570  -1.504   1.193  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.003  -2.573  -0.223  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.782  -2.175   1.331  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.183  -0.577  -1.272  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.294  -1.739  -0.497  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.522   2.192   0.473  1.00  0.00           H  
HETATM   27  H17 UNL     1      -2.363   1.725  -0.783  1.00  0.00           H  
HETATM   28  H18 UNL     1      -1.846   1.889   0.957  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   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10   10
CONECT    9   26   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-Nonanone	ChEBI
Heptyl methyl ketone	ChEBI
Methyl heptyl ketone	ChEBI
Methyl N-heptyl ketone	ChEBI
N-C7H15COCH3	ChEBI
NONANONE-2	ChEBI
NSC 14760	ChEBI
b-Nonanone	Generator
Β-nonanone	Generator
Nonan-2-one	HMDB
2-Nonanone	ChEBI

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

nonan-2-one

Traditional Name

2-nonanone

CAS Registry Number

821-55-6

SMILES

CCCCCCCC(C)=O

InChI Identifier

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

InChI Key

VKCYHJWLYTUGCC-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:77927 )
Oxygenated hydrocarbons (LMFA12000052 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031266)
Cell membrane (HMDB: HMDB0031266)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031266)
Feces (PMID: 17314143)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031266)

Source

Endogenous

Endogenous (HMDB: HMDB0031266)

Plant

Animal

Animal (HMDB: HMDB0031266)

Exogenous

Food

Food (HMDB: HMDB0031266)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Cereals and cereal products (FooDB: FOOD00858)

Gourd

Cucumber (FooDB: FOOD00065)
Watermelon (FooDB: FOOD00052)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)
Cloves (FooDB: FOOD00179)

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Tea

Fruit

Berry

Lowbush blueberry (FooDB: FOOD00189)

Fruits (FooDB: FOOD00871)

Nut

Nuts (FooDB: FOOD00869)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0031266)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031266)

Agriculture

Pesticide (HMDB: HMDB0031266)

Biological role

Anti septic (HMDB: HMDB0031266)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-15 °C	Not Available
Boiling Point	192.00 °C. @ 743.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.37 mg/mL at 25 °C	Not Available
LogP	3.14	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.08	ALOGPS
logP	3.03	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.83 m³·mol⁻¹	ChemAxon
Polarizability	18.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	134.927	31661259
DarkChem	[M-H]-	130.489	31661259
DeepCCS	[M+H]+	143.614	30932474
DeepCCS	[M-H]-	141.001	30932474
DeepCCS	[M-2H]-	177.759	30932474
DeepCCS	[M+Na]+	152.65	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.4	32859911
AllCCS	[M+NH4]+	140.3	32859911
AllCCS	[M+Na]+	141.4	32859911
AllCCS	[M-H]-	138.7	32859911
AllCCS	[M+Na-2H]-	141.1	32859911
AllCCS	[M+HCOO]-	143.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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. Predicted by Afia on May 17, 2022.	6.68 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0611 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2168.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	585.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	376.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	690.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	694.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1502.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	455.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1422.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	530.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Nonanone	CCCCCCCC(C)=O	1382.7	Standard polar	33892256
2-Nonanone	CCCCCCCC(C)=O	1066.8	Standard non polar	33892256
2-Nonanone	CCCCCCCC(C)=O	1091.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Nonanone,1TMS,isomer #1	CCCCCCC=C(C)O[Si](C)(C)C	1281.6	Semi standard non polar	33892256
2-Nonanone,1TMS,isomer #1	CCCCCCC=C(C)O[Si](C)(C)C	1244.0	Standard non polar	33892256
2-Nonanone,1TMS,isomer #2	C=C(CCCCCCC)O[Si](C)(C)C	1245.9	Semi standard non polar	33892256
2-Nonanone,1TMS,isomer #2	C=C(CCCCCCC)O[Si](C)(C)C	1249.6	Standard non polar	33892256
2-Nonanone,1TBDMS,isomer #1	CCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1497.7	Semi standard non polar	33892256
2-Nonanone,1TBDMS,isomer #1	CCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1436.0	Standard non polar	33892256
2-Nonanone,1TBDMS,isomer #2	C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C	1454.6	Semi standard non polar	33892256
2-Nonanone,1TBDMS,isomer #2	C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C	1438.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Nonanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-0fe4be17f047f1cbaf58	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Nonanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-d4d90ed2a739f3ba43a2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Nonanone EI-B (Non-derivatized)	splash10-0a4i-9000000000-2a497da6778b253c580d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Nonanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-0fe4be17f047f1cbaf58	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Nonanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-d4d90ed2a739f3ba43a2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Nonanone EI-B (Non-derivatized)	splash10-0a4i-9000000000-2a497da6778b253c580d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-18cf9f4d8e442b44587a	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-66af6754da6b5ba92948	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 10V, Positive-QTOF	splash10-002f-1900000000-b52f5c512f325c11c6ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 20V, Positive-QTOF	splash10-004l-9800000000-33619c294c6393ac1969	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 40V, Positive-QTOF	splash10-052f-9000000000-725f3e8a97e5c68c351e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 10V, Negative-QTOF	splash10-0006-0900000000-e13c834dc0e63fb72620	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 20V, Negative-QTOF	splash10-0006-4900000000-de2b3a74f2f11e17dd72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 40V, Negative-QTOF	splash10-0a4l-9200000000-08b8f165dbc8896c2068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 10V, Negative-QTOF	splash10-0006-0900000000-31a4c0b614cfbc7c3156	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 20V, Negative-QTOF	splash10-0006-1900000000-1876fcaf8a524c0ed06e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 40V, Negative-QTOF	splash10-0006-9000000000-4fd075076315784e420a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 10V, Positive-QTOF	splash10-0aor-9000000000-3c0d0ece6940e9b3808a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 20V, Positive-QTOF	splash10-0a4l-9000000000-16ea4b859f3f879e2388	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone 40V, Positive-QTOF	splash10-052f-9000000000-2c2279aa10ada5dc60b8	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20055983	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected and Quantified	0-23950.367 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26806034	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zhang, S., Liu, L...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected and Quantified	0-141733.678 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohns disease	26806034	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	26806034	details

Associated Disorders and Diseases

Disease References

Nonalcoholic fatty liver disease
Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Crohn's disease
Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]

Associated OMIM IDs

212750 (Celiac disease)
266600 (Crohn's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003308

KNApSAcK ID

C00029463

Chemspider ID

12632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonanone

METLIN ID

Not Available

PubChem Compound

13187

PDB ID

Not Available

ChEBI ID

77927

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Nonanone (HMDB0031266)

MOL for HMDB0031266 (2-Nonanone)

3D MOL for HMDB0031266 (2-Nonanone)

3D SDF for HMDB0031266 (2-Nonanone)

3D-SDF for HMDB0031266 (2-Nonanone)

PDB for HMDB0031266 (2-Nonanone)

3D PDB for HMDB0031266 (2-Nonanone)

SMILES for HMDB0031266 (2-Nonanone)

INCHI for HMDB0031266 (2-Nonanone)

Structure for HMDB0031266 (2-Nonanone)

3D Structure for HMDB0031266 (2-Nonanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra