Hmdb loader

Showing metabocard for xi-Tetrahydro-3-pentyl-2H-pyran-2-one (HMDB0037632)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:57 UTC
Update Date2023-02-21 17:25:54 UTC
HMDB IDHMDB0037632
Secondary Accession Numbers
  • HMDB37632
Metabolite Identification
Common Namexi-Tetrahydro-3-pentyl-2H-pyran-2-one
Descriptionxi-Tetrahydro-3-pentyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. xi-Tetrahydro-3-pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make XI-tetrahydro-3-pentyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-Tetrahydro-3-pentyl-2H-pyran-2-one.
Structure
Data?1677000354
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

  Mrv0541 05061309542D          

 12 12  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    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  1  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  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

HMDB0037632
     RDKit          3D
xi-Tetrahydro-3-pentyl-2H-pyran-2-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8295    0.1162   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.2992    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.2164   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -0.2811    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.1479   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.3084    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.2051   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.3840    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.5771    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2315    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.2478    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    1.0946    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.5411   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -0.0579    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    1.1947   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0199    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.4232    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -0.1025   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    1.3162   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.1910    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.3694    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.2192   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.2715   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.4149    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    1.2241   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.4035   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    1.4093    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    0.2413   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -0.4175    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -1.6332    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  1  0
 11 12  2  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END
Download

3D SDF for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

  Mrv0541 05061309542D          

 12 12  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    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  1  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  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037632

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1CCCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3

> <INCHI_KEY>
GYSLAGLXKCQGLV-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.273008555084562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-pentyloxan-2-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9153809089999987

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.071644433525428

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.887600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pentyloxan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

HMDB0037632
     RDKit          3D
xi-Tetrahydro-3-pentyl-2H-pyran-2-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8295    0.1162   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.2992    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.2164   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -0.2811    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.1479   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.3084    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.2051   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.3840    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.5771    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2315    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.2478    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    1.0946    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.5411   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -0.0579    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    1.1947   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0199    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.4232    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -0.1025   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    1.3162   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.1910    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.3694    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.2192   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.2715   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.4149    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    1.2241   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.4035   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    1.4093    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    0.2413   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -0.4175    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -1.6332    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  1  0
 11 12  2  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END
Download

PDB for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.003  -3.850   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   12                                                       
CONECT    9    6    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

COMPND    HMDB0037632
HETATM    1  C1  UNL     1       4.829   0.116  -0.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.531  -0.299   0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.331   0.216  -0.688  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.099  -0.281   0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.148  -0.610  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.409  -0.308   0.067  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.618   0.205  -0.729  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.823   0.384   0.140  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.856  -0.577   1.323  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.712  -0.231   2.122  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.604   0.248   1.431  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.815   1.095   1.918  1.00  0.00           O  
HETATM   13  H1  UNL     1       5.050  -0.541  -1.362  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.627  -0.058   0.244  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.863   1.195  -0.768  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.403   0.020   1.149  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.474  -1.423   0.027  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.365  -0.103  -1.731  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.405   1.316  -0.666  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.147   0.191   1.056  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.111  -1.369   0.133  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.182  -0.219  -1.655  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.238   1.271  -0.701  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.462  -1.415   0.172  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.303   1.224  -1.092  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.797  -0.404  -1.628  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.899   1.409   0.565  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.763   0.241  -0.463  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.795  -0.418   1.857  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.792  -1.633   0.988  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   11   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11
CONECT   11   12   12
END
Download

SMILES for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

CCCCCC1CCCOC1=O
Download

INCHI for HMDB0037632 (xi-Tetrahydro-3-pentyl-2H-pyran-2-one)

InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name3-pentyloxan-2-one
Traditional Name3-pentyloxan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCC1CCCOC1=O
InChI Identifier
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3
InChI KeyGYSLAGLXKCQGLV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 IDFDB016748
KNApSAcK IDNot Available
Chemspider ID109613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122977
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .