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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:52:57 UTC

Update Date

2023-02-21 17:25:54 UTC

HMDB ID

HMDB0037632

Secondary Accession Numbers

HMDB37632

Metabolite Identification

Common Name

xi-Tetrahydro-3-pentyl-2H-pyran-2-one

Description

xi-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

3-pentyloxan-2-one

Traditional Name

3-pentyloxan-2-one

CAS Registry Number

Not 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 Key

GYSLAGLXKCQGLV-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037632)
Cell membrane (HMDB: HMDB0037632)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037632)

Source

Exogenous

Exogenous (HMDB: HMDB0037632)

Food

Food (HMDB: HMDB0037632)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037632)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037632)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	3.08	ALOGPS
logP	2.92	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.89 m³·mol⁻¹	ChemAxon
Polarizability	20.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.524	31661259
DarkChem	[M-H]-	135.319	31661259
DeepCCS	[M+H]+	142.891	30932474
DeepCCS	[M-H]-	139.662	30932474
DeepCCS	[M-2H]-	176.434	30932474
DeepCCS	[M+Na]+	151.702	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.2	32859911
AllCCS	[M+NH4]+	143.5	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.67 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1427 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2433.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	575.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	364.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	728.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	755.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1472.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	473.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1498.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	525.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	509.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	28.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-Tetrahydro-3-pentyl-2H-pyran-2-one	CCCCCC1CCCOC1=O	2118.6	Standard polar	33892256
xi-Tetrahydro-3-pentyl-2H-pyran-2-one	CCCCCC1CCCOC1=O	1411.0	Standard non polar	33892256
xi-Tetrahydro-3-pentyl-2H-pyran-2-one	CCCCCC1CCCOC1=O	1532.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9400000000-61c158119d0e363e9c98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-00di-1900000000-395cb07d950fe990a978	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-00fr-8900000000-ac5d6d592f5770d2aa2f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-052f-9000000000-987bdda92c1ec7e8656b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-014i-0900000000-86862c2b150532e3a85e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-014i-2900000000-45641afd55891964c6b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-052f-9400000000-36b6d5f66e6f665facc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-014i-1900000000-1abbd193ba343361b697	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-014i-6900000000-d3ebb1e5c82640ba8924	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-00dl-9400000000-fc0a25fd17a5eef0326f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-052f-9100000000-8e0eebffee4e9cb540ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-052f-9100000000-6cd0c07d9e1acfe6b904	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016748

KNApSAcK ID

Not Available

Chemspider ID

109613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122977

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra