MiMeDB: Showing metabocard for Cyclopentyl methanol (MMDBc0033409)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:23 UTC

Update Date

2022-08-31 22:35:53 UTC

Metabolite ID

MMDBc0033409

Metabolite Identification

Common Name

Cyclopentyl methanol

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₆H₁₂O

Average Mass

100.1589

Monoisotopic Mass

100.088815006

IUPAC Name

cyclopentylmethanol

Traditional Name

cyclopentanemethanol

CAS Registry Number

67-56-1

SMILES

OCC1CCCC1

InChI Identifier

InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2

InChI Key

ISQVBYGGNVVVHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	11.5 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.15	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	17.64	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.41 m³·mol⁻¹	ChemAxon
Polarizability	12.08 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01dl-9000000000-be669f75839fef81ce81	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-9800000000-cf52123542c2cd30024d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-3e095e2244c48d119155	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-55222ff187a9ab59bc10	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a8c1589716730e1584ff	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9000000000-fb280928bc4733e7edf3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-27eb7839c87ded6806b4	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0013240	Hydrogen Ion	Water	Methane monooxygenase component A alpha chain	Oxygenation	RHEA	34755880
MMDBr0013241	Hydrogen Ion	Water	Methane monooxygenase component A alpha chain	Oxygenation	RHEA	34755880
MMDBr0013849	Formaldehyde	formate	Glutathione-independent formaldehyde dehydrogenase	Dehydrogenation; Dismutation	RHEA	34755880
MMDBr0013865	Cyclopentyl methanol	Formaldehyde	NAD-dependent methanol dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0015439	O-methylsterigmatocystin	Aflatoxin B1	O-methylsterigmatocystin oxidoreductase	Redox reaction	RHEA	34755880
MMDBr0015440	8-O-methyldihydrosterigmatocystin	Aflatoxin b2	O-methylsterigmatocystin oxidoreductase	Redox reaction	RHEA	34755880
MMDBr0015598	aclacinomycin T	15-demethylaclacinomycin T	Aclacinomycin methylesterase RdmC	Removal of methyl-groups	RHEA	34755880
MMDBr0015737	Water	D788-1	Rhodomycin D methylesterase DnrP	Removal of methyl-groups	RHEA	34755880
MMDBr0015738	4-O-methylrhodomycin D	10-carboxy-13-deoxydaunorubicin	Rhodomycin D methylesterase DnrP	Removal of methyl-groups	RHEA	34755880
MMDBr0016096	2,4-dinitroanisole	2,4-dinitrophenol	2,4-dinitroanisole O-demethylase subunit alpha	Demethylation	RHEA	34755880
MMDBr0016123	5-hydroxybenzimidazolylcob(I)amide	Water	Methanol--corrinoid protein co-methyltransferase	Methylation	RHEA	34755880
MMDBr0017075	Water	Acetic acid	Methyl acetate hydrolase	Hydrolysis of bond	RHEA	34755880
MMDBr0017076	Water	Acetic acid	Methyl acetate hydrolase	Hydrolysis of bond	RHEA	34755880
MMDBr0024857	Oxygen	Water	Particulate methane monooxygenase alpha subunit	Oxygenation	RHEA	34755880
MMDBr0024919	Methanol	Formaldehyde	Methanol:N,N-dimethyl-4-nitrosoaniline oxidoreductase	Redox reaction	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	5	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	3	Human
Bacteria	Firmicutes	1
Bacteria	Actinobacteria	5
Archaea/Archaea	Euryarchaeota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Cyclopentyl methanol (MMDBc0033409)

MOL for #<Metabolite:0x00007fd12c3d20e8>

3D MOL for #<Metabolite:0x00007fd12c3d20e8>

3D SDF for #<Metabolite:0x00007fd12c3d20e8>

3D-SDF for #<Metabolite:0x00007fd12c3d20e8>

PDB for #<Metabolite:0x00007fd12c3d20e8>

3D PDB for #<Metabolite:0x00007fd12c3d20e8>

SMILES for #<Metabolite:0x00007fd12c3d20e8>

INCHI for #<Metabolite:0x00007fd12c3d20e8>

Structure for #<Metabolite:0x00007fd12c3d20e8>

3D Structure for #<Metabolite:0x00007fd12c3d20e8>