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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:17:46 UTC

Update Date

2023-02-21 17:24:15 UTC

HMDB ID

HMDB0034452

Secondary Accession Numbers

HMDB34452

Metabolite Identification

Common Name

5,6-Dihydro-6-pentyl-2H-pyran-2-one

Description

5,6-Dihydro-6-pentyl-2H-pyran-2-one belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 5,6-Dihydro-6-pentyl-2H-pyran-2-one is a sweet, coconut, and creamy tasting compound. 5,6-Dihydro-6-pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make 5,6-dihydro-6-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 5,6-Dihydro-6-pentyl-2H-pyran-2-one.

Structure

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

HMDB0034452
     RDKit          3D
5,6-Dihydro-6-pentyl-2H-pyran-2-one
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.5946   -0.1069    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    0.4558    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.4510   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.2318    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.5807   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.1211   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6838   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.1174   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    0.5898    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.7942    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.4713    2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.2484    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.6726    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.2333    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -1.0652    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.5493    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    1.4530    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -0.5743   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.4050    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.3664    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    1.2205   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.8284   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.5461   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.1317   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.7147   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.7333   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -0.2689   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.0033    0.3609 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  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
  9 28  1  0
M  END

HMDB0034452
     RDKit          3D
5,6-Dihydro-6-pentyl-2H-pyran-2-one
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.5946   -0.1069    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    0.4558    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.4510   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.2318    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.5807   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.1211   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6838   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.1174   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    0.5898    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.7942    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.4713    2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.2484    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.6726    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.2333    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -1.0652    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.5493    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    1.4530    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -0.5743   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.4050    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.3664    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    1.2205   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.8284   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.5461   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.1317   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.7147   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.7333   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -0.2689   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.0033    0.3609 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  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
  9 28  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.924   2.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.924   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.310  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.310  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.924  -2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.692  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.692  -2.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.078  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.078  -0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.310   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.310   2.309   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.692  -0.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0034452
HETATM    1  C1  UNL     1      -4.595  -0.107   0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.211   0.456   0.658  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.198  -0.451  -0.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.860   0.232   0.075  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.241  -0.581  -0.584  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.561   0.121  -0.460  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.640  -0.684  -1.111  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.984  -0.117  -0.889  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.235   0.590   0.201  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.166   0.794   1.164  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.412   1.471   2.205  1.00  0.00           O  
HETATM   12  O2  UNL     1       1.918   0.248   0.922  1.00  0.00           O  
HETATM   13  H1  UNL     1      -5.254   0.673   0.141  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.976  -0.233   1.664  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.662  -1.065   0.069  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.856   0.549   1.722  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.124   1.453   0.191  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.502  -0.574  -1.090  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.209  -1.405   0.528  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.652   0.366   1.152  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.899   1.220  -0.426  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.017  -0.828  -1.619  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.319  -1.546  -0.021  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.509   1.132  -0.899  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.425  -0.715  -2.219  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.550  -1.733  -0.704  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.800  -0.269  -1.617  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.221   1.003   0.361  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   12   24
CONECT    7    8   25   26
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   11   12
END

HMDB0034452
     RDKit          3D
5,6-Dihydro-6-pentyl-2H-pyran-2-one
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.5946   -0.1069    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    0.4558    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.4510   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.2318    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.5807   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.1211   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6838   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.1174   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    0.5898    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.7942    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.4713    2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.2484    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.6726    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.2333    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -1.0652    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.5493    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    1.4530    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -0.5743   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.4050    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.3664    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    1.2205   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.8284   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.5461   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.1317   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.7147   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.7333   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -0.2689   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.0033    0.3609 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  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
  9 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-5,6-dihydro-6-Pentyl-2H-pyran-2-one	HMDB
2-Decen-5-olide	HMDB
5,6-dihydro-6-Pentyl-(6R)-2H-pyran-2-one	HMDB
5,6-dihydro-6-Pentyl-(R)-2H-pyran-2-one	HMDB
5,6-dihydro-6-Pentyl-(theta)-2H-pyran-2-one	HMDB
5-Hydroxy-2-decenoic acid D-lactone	HMDB
5-Hydroxy-2-decenoic acid delta-lactone	HMDB
5-Hydroxy-2-decenoic acid lactone	HMDB
5-Hydroxy-2-decenoic acid laquo deltaraquo -lactone	HMDB
5-Hydroxy-2-decenoic acid, delta-lactone	HMDB
5-Hydroxy-2-decenoic acid, lactone	HMDB
C-10 Massoia lactone	HMDB
Cocolactone	HMDB
FEMA 3744	HMDB
Massoia lactone	HMDB
Massoilactone	HMDB
Massoy lactone	HMDB

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

6-pentyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

massoia lactone

CAS Registry Number

54814-64-1

SMILES

CCCCCC1CC=CC(=O)O1

InChI Identifier

InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3

InChI Key

NEDIAPMWNCQWNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
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

Organoleptic effect

Odor

Peach

Disposition

Not Available

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	286.00 to 287.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	614.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.419 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.12	ALOGPS
logP	3.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	17.28	ChemAxon
pKa (Strongest Basic)	-6.8	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	48.75 m³·mol⁻¹	ChemAxon
Polarizability	19.6 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]+	140.708	31661259
DarkChem	[M-H]-	137.062	31661259
DeepCCS	[M+H]+	141.676	30932474
DeepCCS	[M-H]-	138.401	30932474
DeepCCS	[M-2H]-	175.873	30932474
DeepCCS	[M+Na]+	150.953	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	142.8	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydro-6-pentyl-2H-pyran-2-one	CCCCCC1CC=CC(=O)O1	2226.2	Standard polar	33892256
5,6-Dihydro-6-pentyl-2H-pyran-2-one	CCCCCC1CC=CC(=O)O1	1433.5	Standard non polar	33892256
5,6-Dihydro-6-pentyl-2H-pyran-2-one	CCCCCC1CC=CC(=O)O1	1497.1	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 - 5,6-Dihydro-6-pentyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9200000000-4838fa181a658e937981	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-6-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 - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-066r-1900000000-38a27e29eba97dd46ed4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-053r-9400000000-079af338b6c63fdba27f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-0k96-9000000000-6bdc9ad8f20b1cc6ee7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-01b9-0900000000-1cddb2d1bcb26b9ce888	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-01b9-4900000000-5d0c17343ae1fcb5b046	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-006x-9200000000-06a261e45e734d2f0c9b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-014i-0900000000-cb7592114e600c180aec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-014i-1900000000-7ef5ea65442ecdc51768	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-066u-9100000000-9f4927d55fba82456126	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-00r6-9300000000-0b39ac8f80afa89ab89b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-052f-9200000000-0d14ea24818166e85bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-6-pentyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-05mo-9000000000-e4d8d4609a670f215d4d	2021-09-22	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

FDB012860

KNApSAcK ID

Not Available

Chemspider ID

36500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

39914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038011

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 5,6-Dihydro-6-pentyl-2H-pyran-2-one (HMDB0034452)

MOL for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

3D MOL for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

3D SDF for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

3D-SDF for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

PDB for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

3D PDB for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

SMILES for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

INCHI for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

Structure for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

3D Structure for HMDB0034452 (5,6-Dihydro-6-pentyl-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra