MiMeDB: Showing metabocard for 2-Heptanone (MMDBc0030376)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:05:50 UTC

Update Date

2022-08-31 17:49:51 UTC

Metabolite ID

MMDBc0030376

Metabolite Identification

Common Name

2-Heptanone

Description

E. coli synthesizes a group of odd-carbon number methyl ketones, 2-Heptanone is one of them. 2-Heptanone is a ketone with the molecular formula C7H14O. It is a colorless to white liquid with a banana-like, fruity odor.

Structure

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

Synonyms

Value	Source
Butylacetone	ChEBI
Methyl N-amyl ketone	ChEBI
Methyl pentyl ketone	ChEBI
N-Amyl methyl ketone	ChEBI
N-Pentyl methyl ketone	ChEBI
Heptan-2-one	Kegg
Methyl-N-amyl ketone	MeSH
1-Methylhexanal	HMDB
2-Oxoheptane	HMDB
Amyl methyl ketone	HMDB
Methyl amyl ketone	HMDB
Methyl N-pentyl ketone	HMDB
Pentyl methyl ketone	HMDB
2-Heptanone	ChEBI

Molecular Formula

C₇H₁₄O

Average Mass

114.1855

Monoisotopic Mass

114.10446507

IUPAC Name

heptan-2-one

Traditional Name

2-heptanone

CAS Registry Number

110-43-0

SMILES

CCCCCC(C)=O

InChI Identifier

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

InChI Key

CATSNJVOTSVZJV-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:5672 )
dialkyl ketone (CHEBI:5672 )
Oxygenated hydrocarbons (C08380 )
Oxygenated hydrocarbons (LMFA12000004 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	2.26 g/L	ALOGPS
logP	1.92	ALOGPS
logP	2.14	ChemAxon
logS	-1.7	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	4	ChemAxon
Refractivity	34.62 m³·mol⁻¹	ChemAxon
Polarizability	14.31 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-91b562632b96c4162a98	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-67e38b971af9b3c9eab2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-91a94dcd78168a9329dd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-91b562632b96c4162a98	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-67e38b971af9b3c9eab2	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-91a94dcd78168a9329dd	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-bce74b4c35b3b9e36244	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-9000000000-340ccee799fd50ab5a33	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-9000000000-0fd345f1dea8cedcab42	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-f99f3bb1427948d03185	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-052f-9000000000-97b7fddf959ef5d3b440	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-67e38b971af9b3c9eab2	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4i-9000000000-91a94dcd78168a9329dd	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-9800000000-6a3dc0c3384cd6612eff	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-9200000000-5a05142154c02577b232	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2d6778d58ba8e8ea00a8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-ed3177cddff3fa618b12	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-6900000000-25ce7fee81ab8707f58b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9000000000-5ada47c45a2fe1735d19	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87ba7764343ecec4c93f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-5900000000-f86b22df61c18f43f2a1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-60d871af25b43ebc5562	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4m-9000000000-5a65545c973f8321f4b1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-dfada72bb790844e1ef7	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-29ce8ae76e2c33b1b8ac	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-e42425c6c304ff44687b	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Celiac disease		Association	Human Feces	HMDB	21970810
Hepatic coma	Increased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	7320160

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Food			FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Prunus cerasus	FooDB	31437929
Plant	Fruit	Vaccinium angustifolium	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Fruit juice	Citrullus lanatus	FooDB	31437929
Plant	Fruit	Elettaria cardamomum	FooDB	31437929
Plant	Plant	Artemisia dracunculus	FooDB	31437929
Plant	Leaves	Mentha x piperita	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Plant	Cinnamomum verum	FooDB	31437929
Plant	Fruit	Capsicum annuum var. annuum	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Syzygium aromaticum	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Rhizome	Zingiber officinale	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Fruit	Carica papaya	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Tea		FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified		0	479132.639	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.7			uM	Adult (>18 years old)	Both	Hepatic encephalopathy	HMDB	7320160
Human Cerebrospinal fluid (csf)	Detected and Quantified		0	0.18	uM	Adult (>18 years old)	Both	Normal	HMDB	7320160
Human Feces	Detected and Quantified		2072.651	22215.313	nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified					Newborn (0-30 days old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	26806034
Human Feces	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	21494609
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	14684577
Human Blood	Detected but not Quantified								HMDB

External Links

HMDB ID

HMDB0003671

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Heptanone

METLIN ID

Not Available

PubChem Compound

8051

PDB ID

Not Available

ChEBI ID

5672

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Maddula S, Blank LM, Schmid A, Baumbach JI: Detection of volatile metabolites of Escherichia coli by multi capillary column coupled ion mobility spectrometry. Anal Bioanal Chem. 2009 Jun;394(3):791-800. doi: 10.1007/s00216-009-2758-0. Epub 2009 Mar 29. [PubMed:19330511 ]

Showing metabocard for 2-Heptanone (MMDBc0030376)

MOL for #<Metabolite:0x00007fd0a8e418c8>

3D MOL for #<Metabolite:0x00007fd0a8e418c8>

3D SDF for #<Metabolite:0x00007fd0a8e418c8>

3D-SDF for #<Metabolite:0x00007fd0a8e418c8>

PDB for #<Metabolite:0x00007fd0a8e418c8>

3D PDB for #<Metabolite:0x00007fd0a8e418c8>

SMILES for #<Metabolite:0x00007fd0a8e418c8>

INCHI for #<Metabolite:0x00007fd0a8e418c8>

Structure for #<Metabolite:0x00007fd0a8e418c8>

3D Structure for #<Metabolite:0x00007fd0a8e418c8>