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Showing metabocard for Cyclopentanone (HMDB0031407)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:57 UTC
Update Date2023-02-21 17:20:30 UTC
HMDB IDHMDB0031407
Secondary Accession Numbers
  • HMDB31407
Metabolite Identification
Common NameCyclopentanone
DescriptionCyclopentanone 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. Cyclopentanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, cyclopentanone is considered to be an oxygenated hydrocarbon lipid molecule. Cyclopentanone is a cyclic ketone, structurally similar to cyclopentane, consisting of a five-membered ring containing a ketone functional group. Cyclopentanone is a colorless liquid organic compound with a peppermint-like odor. Cyclopentanone is found in various foods, including potato and tomato, and cooked foods, e.g. butter, meats, coffee, roasted peanut. Cyclopentanone is also used as a flavouring ingredient.
Structure
Data?1677000030
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031407 (Cyclopentanone)

  Mrv1652305271900062D          

  6  6  0  0  0  0            999 V2000
   -0.6205    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.0269    0.0000 O   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
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
M  END
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3D MOL for HMDB0031407 (Cyclopentanone)

HMDB0031407
     RDKit          3D
Cyclopentanone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4533   -0.5399    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.2599    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    1.0901    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.8385    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.6318    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.1893   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.6455    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.7015   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.9860   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.4765    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -1.0795    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.7974    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.0084   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -2.2320   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0031407 (Cyclopentanone)

  Mrv1652305271900062D          

  6  6  0  0  0  0            999 V2000
   -0.6205    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.0269    0.0000 O   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
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031407

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2

> <INCHI_KEY>
BGTOWKSIORTVQH-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.299218774746247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentanone

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.0436255996666666

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346990119473521

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
23.6464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031407 (Cyclopentanone)

HMDB0031407
     RDKit          3D
Cyclopentanone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4533   -0.5399    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.2599    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    1.0901    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.8385    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.6318    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.1893   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.6455    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.7015   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.9860   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.4765    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -1.0795    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.7974    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.0084   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -2.2320   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0031407 (Cyclopentanone)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.158   0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.404  -0.528   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.928  -1.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.388  -1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.088  -0.528   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.158   1.917   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0031407 (Cyclopentanone)

COMPND    HMDB0031407
HETATM    1  O1  UNL     1       2.453  -0.540   0.352  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.314  -0.260   0.038  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.654   1.090   0.047  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.823   0.839   0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.939  -0.632   0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.255  -1.189  -0.446  1.00  0.00           C  
HETATM    7  H1  UNL     1       0.921   1.645   0.973  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.954   1.702  -0.803  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.268   0.986  -0.996  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.375   1.477   0.737  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.888  -1.079   0.017  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.753  -0.797   1.444  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.034  -1.008  -1.515  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.461  -2.232  -0.201  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4    7    8
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6   13   14
END
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SMILES for HMDB0031407 (Cyclopentanone)

O=C1CCCC1
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INCHI for HMDB0031407 (Cyclopentanone)

InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
KetocyclopentaneChEBI
KetopentamethyleneChEBI
OxocyclopentaneChEBI
3-Acetyl-6-methyl-pyran-2,4(3H)-dioneHMDB
Adipic ketoneHMDB
AdipinketonHMDB
CPHMDB
DumasinHMDB
DumasineHMDB
FEMA 3910HMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Namecyclopentanone
Traditional Namecyclopentanone
CAS Registry Number120-92-3
SMILES
O=C1CCCC1
InChI Identifier
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
InChI KeyBGTOWKSIORTVQH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-58 °CNot Available
Boiling Point130.00 to 131.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility60810 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003481
KNApSAcK IDC00010807
Chemspider ID8141
KEGG Compound IDC00557
BioCyc IDCYCLOPENTANONE
BiGG IDNot Available
Wikipedia LinkCyclopentanone
METLIN IDNot Available
PubChem Compound8452
PDB IDMFW
ChEBI ID16486
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .