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Showing metabocard for 2-(trans-2-Pentenyl)cyclopentanone (HMDB0032536)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:20 UTC
Update Date2023-02-21 17:22:18 UTC
HMDB IDHMDB0032536
Secondary Accession Numbers
  • HMDB32536
Metabolite Identification
Common Name2-(trans-2-Pentenyl)cyclopentanone
Description2-(trans-2-Pentenyl)cyclopentanone, also known as (e)-2-(pent-2-enyl)cyclopentan-1-one, 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. Based on a literature review very few articles have been published on 2-(trans-2-Pentenyl)cyclopentanone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

  Mrv0541 05061306332D          

 11 11  0  0  0  0            999 V2000
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

HMDB0032536
     RDKit          3D
2-(trans-2-Pentenyl)cyclopentanone
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.5254    0.4354    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.5179   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.3211   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.2505    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -0.5572    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.4052   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -1.2314    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -0.5348   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.9105   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.9578   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.9555   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    1.0460   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.8993    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.6126    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5713   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.1755   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -1.3896   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.3217    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.6350    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.2286    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.8020   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.2888   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -1.1049    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.6364   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.8670   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.6294   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.9440    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

  Mrv0541 05061306332D          

 11 11  0  0  0  0            999 V2000
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032536

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h3-4,9H,2,5-8H2,1H3/b4-3+

> <INCHI_KEY>
ZIJOSCABGITYIL-ONEGZZNKSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.518862578827243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-pent-2-en-1-yl]cyclopentan-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.0029648813333334

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41681643004881

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.7415

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-pent-2-en-1-yl]cyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

HMDB0032536
     RDKit          3D
2-(trans-2-Pentenyl)cyclopentanone
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.5254    0.4354    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.5179   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.3211   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.2505    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -0.5572    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.4052   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -1.2314    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -0.5348   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.9105   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.9578   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.9555   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    1.0460   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.8993    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.6126    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5713   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.1755   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -1.3896   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.3217    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.6350    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.2286    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.8020   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.2888   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -1.1049    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.6364   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.8670   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.6294   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.9440    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.608   8.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7   10                                                  
CONECT   10    8    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

COMPND    HMDB0032536
HETATM    1  C1  UNL     1       4.525   0.435   0.329  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.316   0.518  -0.580  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.204  -0.321  -0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.022   0.250   0.174  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.127  -0.557   0.639  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.269  -0.405  -0.306  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.477  -1.231   0.140  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.590  -0.535  -0.614  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.329   0.910  -0.165  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.835   0.958  -0.394  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.168   1.955  -0.619  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.328   1.046  -0.178  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.321   0.899   1.310  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.896  -0.613   0.432  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.017   1.571  -0.632  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.628   0.175  -1.585  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.272  -1.390  -0.005  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.953   1.322   0.059  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.145  -1.635   0.661  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.415  -0.229   1.657  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.000  -0.802  -1.311  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.379  -2.289  -0.125  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.641  -1.105   1.245  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.389  -0.636  -1.686  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.589  -0.867  -0.308  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.865   1.629  -0.783  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.552   0.944   0.908  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   10   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   11
END
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SMILES for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

CC\C=C\CC1CCCC1=O
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INCHI for HMDB0032536 (2-(trans-2-Pentenyl)cyclopentanone)

InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h3-4,9H,2,5-8H2,1H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-2-(Pent-2-enyl)cyclopentan-1-oneHMDB
2-(2E)-2-Penten-1-yl-cyclopentanoneHMDB
2-(2E)-2-Pentenyl-cyclopentanoneHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2-[(2E)-pent-2-en-1-yl]cyclopentan-1-one
Traditional Name2-[(2E)-pent-2-en-1-yl]cyclopentan-1-one
CAS Registry Number51608-18-5
SMILES
CC\C=C\CC1CCCC1=O
InChI Identifier
InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h3-4,9H,2,5-8H2,1H3/b4-3+
InChI KeyZIJOSCABGITYIL-ONEGZZNKSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010406
KNApSAcK IDNot Available
Chemspider ID4941595
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6437002
PDB IDNot Available
ChEBI ID171911
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .