Showing metabocard for cyclopentanone (MMDBc0054417)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:28 UTC
Update Date2022-08-27 06:12:42 UTC
Metabolite IDMMDBc0054417
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be19ca480>


  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 #<Metabolite:0x0000560be19ca480>

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 #<Metabolite:0x0000560be19ca480>


  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>
MMDBc0054417

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x0000560be19ca480>

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 #<Metabolite:0x0000560be19ca480>

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 #<Metabolite:0x0000560be19ca480>

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 #<Metabolite:0x0000560be19ca480>

O=C1CCCC1
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INCHI for #<Metabolite:0x0000560be19ca480>

InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
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Synonyms
ValueSource
KetocyclopentaneChEBI
KetopentamethyleneChEBI
OxocyclopentaneChEBI
3-Acetyl-6-methyl-pyran-2,4(3H)-dioneHMDB
Adipic ketoneHMDB
AdipinketonHMDB
CPHMDB
DumasinHMDB
DumasineHMDB
FEMA 3910HMDB
Molecular FormulaC5H8O
Average Mass84.1164
Monoisotopic Mass84.057514878
IUPAC Namecyclopentanone
Traditional Namecyclopentanone
CAS Registry NumberNot Available
SMILES
O=C1CCCC1
InChI Identifier
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
InChI KeyBGTOWKSIORTVQH-UHFFFAOYSA-N