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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:04:48 UTC

Update Date

2023-02-21 17:23:15 UTC

HMDB ID

HMDB0033364

Secondary Accession Numbers

HMDB33364

Metabolite Identification

Common Name

Conhydrinone

Description

Conhydrinone belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on Conhydrinone.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1'-Oxoconiine	HMDB
1-(2-Piperidinyl)-1-propanone, 9ci	HMDB
2-Propanoylpiperidine	HMDB

Chemical Formula

C₈H₁₅NO

Average Molecular Weight

141.2108

Monoisotopic Molecular Weight

141.115364107

IUPAC Name

1-(piperidin-2-yl)propan-1-one

Traditional Name

1-(piperidin-2-yl)propan-1-one

CAS Registry Number

97073-23-9

SMILES

CCC(=O)C1CCCCN1

InChI Identifier

InChI=1S/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3

InChI Key

FDOBDBWYWMTMKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Alpha-aminoketone
Ketone
Secondary aliphatic amine
Secondary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033364)
Cytoplasm (HMDB: HMDB0033364)

Source

Exogenous

Food

Food (HMDB: HMDB0033364)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033364)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	63.3 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.38	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	17.96	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.84 m³·mol⁻¹	ChemAxon
Polarizability	16.64 Å³	ChemAxon
Number of Rings	1	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]+	131.68	31661259
DarkChem	[M-H]-	129.324	31661259
DeepCCS	[M+H]+	130.418	30932474
DeepCCS	[M-H]-	126.794	30932474
DeepCCS	[M-2H]-	163.981	30932474
DeepCCS	[M+Na]+	139.177	30932474
AllCCS	[M+H]+	131.0	32859911
AllCCS	[M+H-H2O]+	126.4	32859911
AllCCS	[M+NH4]+	135.3	32859911
AllCCS	[M+Na]+	136.6	32859911
AllCCS	[M-H]-	133.6	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	137.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Conhydrinone	CCC(=O)C1CCCCN1	1720.9	Standard polar	33892256
Conhydrinone	CCC(=O)C1CCCCN1	1107.8	Standard non polar	33892256
Conhydrinone	CCC(=O)C1CCCCN1	1164.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Conhydrinone,1TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CCCCN1	1414.1	Semi standard non polar	33892256
Conhydrinone,1TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CCCCN1	1442.5	Standard non polar	33892256
Conhydrinone,1TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CCCCN1	1345.5	Semi standard non polar	33892256
Conhydrinone,1TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CCCCN1	1357.3	Standard non polar	33892256
Conhydrinone,1TMS,isomer #3	CCC(=O)C1CCCCN1[Si](C)(C)C	1299.8	Semi standard non polar	33892256
Conhydrinone,1TMS,isomer #3	CCC(=O)C1CCCCN1[Si](C)(C)C	1377.1	Standard non polar	33892256
Conhydrinone,2TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CCCCN1[Si](C)(C)C	1549.3	Semi standard non polar	33892256
Conhydrinone,2TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CCCCN1[Si](C)(C)C	1579.3	Standard non polar	33892256
Conhydrinone,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CCCCN1[Si](C)(C)C	1446.9	Semi standard non polar	33892256
Conhydrinone,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CCCCN1[Si](C)(C)C	1461.9	Standard non polar	33892256
Conhydrinone,1TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCN1	1621.9	Semi standard non polar	33892256
Conhydrinone,1TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCN1	1636.5	Standard non polar	33892256
Conhydrinone,1TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCN1	1585.5	Semi standard non polar	33892256
Conhydrinone,1TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCN1	1524.8	Standard non polar	33892256
Conhydrinone,1TBDMS,isomer #3	CCC(=O)C1CCCCN1[Si](C)(C)C(C)(C)C	1538.9	Semi standard non polar	33892256
Conhydrinone,1TBDMS,isomer #3	CCC(=O)C1CCCCN1[Si](C)(C)C(C)(C)C	1598.3	Standard non polar	33892256
Conhydrinone,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCN1[Si](C)(C)C(C)(C)C	1979.9	Semi standard non polar	33892256
Conhydrinone,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCN1[Si](C)(C)C(C)(C)C	2003.8	Standard non polar	33892256
Conhydrinone,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCN1[Si](C)(C)C(C)(C)C	1889.0	Semi standard non polar	33892256
Conhydrinone,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCN1[Si](C)(C)C(C)(C)C	1828.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Conhydrinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-71e0723e377619d26663	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conhydrinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conhydrinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 10V, Positive-QTOF	splash10-0006-1900000000-19a216f9a5579e9e40b9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 20V, Positive-QTOF	splash10-000x-9600000000-1ab174c460e2c377ce40	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 40V, Positive-QTOF	splash10-053r-9000000000-bc547335364ac836bf8c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 10V, Negative-QTOF	splash10-0006-0900000000-2cd5e53e9867ec11f6e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 20V, Negative-QTOF	splash10-01ox-1900000000-c1b3d57b21508a9029f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 40V, Negative-QTOF	splash10-06zc-9200000000-1a0e53ecc4e489a46392	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 10V, Negative-QTOF	splash10-0006-0900000000-7e3c7c32fff2bd8cc955	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 20V, Negative-QTOF	splash10-08fu-8900000000-49b0ddf1ea22951f2b0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 40V, Negative-QTOF	splash10-0006-9100000000-d1372e409e8b10cc5a3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 10V, Positive-QTOF	splash10-0006-3900000000-03bf31d09a0055b4112c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 20V, Positive-QTOF	splash10-0089-9400000000-d67af6749a715a621fc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conhydrinone 40V, Positive-QTOF	splash10-0a59-9000000000-02d3f0b757f736897e1d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011392

KNApSAcK ID

C00051900

Chemspider ID

377025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

426124

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Conhydrinone (HMDB0033364)

MOL for HMDB0033364 (Conhydrinone)

3D MOL for HMDB0033364 (Conhydrinone)

3D SDF for HMDB0033364 (Conhydrinone)

3D-SDF for HMDB0033364 (Conhydrinone)

PDB for HMDB0033364 (Conhydrinone)

3D PDB for HMDB0033364 (Conhydrinone)

SMILES for HMDB0033364 (Conhydrinone)

INCHI for HMDB0033364 (Conhydrinone)

Structure for HMDB0033364 (Conhydrinone)

3D Structure for HMDB0033364 (Conhydrinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra