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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:45 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040330

Secondary Accession Numbers

HMDB40330

Metabolite Identification

Common Name

Menthone lactone

Description

Menthone lactone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Menthone lactone is a brown, maple syrup, and sugar tasting compound. Based on a literature review very few articles have been published on Menthone lactone.

Structure

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

HMDB0040330
     RDKit          3D
Menthone lactone
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6004    0.2081   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.3241    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.3791   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.2046   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.7678   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3192    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9893    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.2711   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.0549    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -0.3968    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.5261    3.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.4264    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.0301    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3038   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.3233   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -1.3854    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.4142   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.1900   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.2144   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3274   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.7080   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.0919    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.2374    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.8177    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    1.8243    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    0.7958   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -0.7982   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.7184   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.5119    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.4574    1.0658 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
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0040330
     RDKit          3D
Menthone lactone
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6004    0.2081   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.3241    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.3791   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.2046   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.7678   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3192    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9893    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.2711   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.0549    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -0.3968    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.5261    3.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.4264    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.0301    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3038   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.3233   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -1.3854    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.4142   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.1900   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.2144   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3274   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.7080   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.0919    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.2374    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.8177    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    1.8243    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    0.7958   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -0.7982   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.7184   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.5119    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.4574    1.0658 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
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 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       0.265   4.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.037  -2.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.211   1.877   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    7   12                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0040330
HETATM    1  C1  UNL     1       3.600   0.208  -0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.227  -0.324   0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.317  -0.379  -1.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.038   0.205  -0.842  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.903  -0.768  -0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.335  -0.319   0.025  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.471   0.989   0.758  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.057  -0.271  -1.295  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.425  -1.055   1.199  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.578  -0.397   1.870  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.545  -0.526   3.114  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.664   0.426   1.293  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.237  -0.030   0.697  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.638   1.304  -0.304  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.044  -0.323  -1.073  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.378  -1.385   0.468  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.173  -1.414  -1.465  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.794   0.190  -1.899  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.019   1.214  -0.406  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.508   0.327  -1.858  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.915  -1.708  -0.702  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.856  -1.092   0.643  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.557   1.237   0.772  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.185   0.818   1.814  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.958   1.824   0.283  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.234   0.796  -1.605  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.536  -0.798  -2.104  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.086  -0.718  -1.229  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.516   0.512   2.030  1.00  0.00           H  
HETATM   30  H18 UNL     1       1.371   1.457   1.066  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    9   21
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   29   30
END

HMDB0040330
     RDKit          3D
Menthone lactone
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6004    0.2081   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.3241    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.3791   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.2046   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.7678   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3192    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9893    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.2711   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.0549    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -0.3968    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -0.5261    3.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.4264    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.0301    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3038   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.3233   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -1.3854    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.4142   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.1900   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.2144   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3274   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.7080   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.0919    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.2374    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.8177    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    1.8243    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    0.7958   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -0.7982   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.7184   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.5119    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.4574    1.0658 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
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-7-(1-methylethyl)-2-oxepanone	ChEBI
4-Methyl-7-(1-methylethyl)oxepan-2-one	ChEBI
4-Methyl-7-isopropyl-2-oxepanone	ChEBI
6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactone	ChEBI
6-Hydroxy-3,7-dimethyloctanoic acid lactone	ChEBI
6-Hydroxy-3,7-dimethylcaprylate epsilon-lactone	Generator
6-Hydroxy-3,7-dimethyloctanoate lactone	Generator
(4R-trans)-4-Methyl-7-(1-methylethyl)-2-oxepanone	HMDB
(4R-trans)-7-Isopropyl-4-methyloxepan-2-one	HMDB
3,7-Dimethyl-6-octanolide	HMDB
3-Methyl-6-isopropyl-6-hexanolide	HMDB
4-Methyl-7-(1-methylethyl)-(4R,7S)-2-oxepanone	HMDB
4-Methyl-7-(propan-2-yl)oxepan-2-one	HMDB
7-Isopropyl-4-methyloxepan-2-one	HMDB
FEMA 3355	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

4-methyl-7-(propan-2-yl)oxepan-2-one

Traditional Name

menthone lactone

CAS Registry Number

499-54-7

SMILES

CC(C)C1CCC(C)CC(=O)O1

InChI Identifier

InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

InChI Key

GGAXPLCKKANQED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Oxepane
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

epsilon-lactone (CHEBI:50243 )
Menthane monoterpenoids (C18066 )
a 7-isopropyl-4-methyloxepan-2-one (CPD-10108 )

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0040330)

Exogenous

Food

Food (HMDB: HMDB0040330)

Exogenous (HMDB: HMDB0040330)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040330)

Role

Biological role

Energy source (HMDB: HMDB0040330)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040330)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040330)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	247.00 to 248.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	525.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.357 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.63	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7	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	1	ChemAxon
Refractivity	47.47 m³·mol⁻¹	ChemAxon
Polarizability	19.86 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]+	140.575	31661259
DarkChem	[M-H]-	136.73	31661259
DeepCCS	[M+H]+	147.43	30932474
DeepCCS	[M-H]-	143.651	30932474
DeepCCS	[M-2H]-	181.146	30932474
DeepCCS	[M+Na]+	156.602	30932474
AllCCS	[M+H]+	137.7	32859911
AllCCS	[M+H-H2O]+	133.3	32859911
AllCCS	[M+NH4]+	141.7	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	146.0	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.	4.95 minutes	32390414
Predicted by Siyang on May 30, 2022	17.4161 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2383.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	613.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	374.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	757.2 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	786.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1361.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	507.4 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	1549.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	511.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	573.6 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	24.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menthone lactone	CC(C)C1CCC(C)CC(=O)O1	1871.2	Standard polar	33892256
Menthone lactone	CC(C)C1CCC(C)CC(=O)O1	1284.2	Standard non polar	33892256
Menthone lactone	CC(C)C1CCC(C)CC(=O)O1	1291.0	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 - Menthone lactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9200000000-dfe7802936a6f8238788	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menthone lactone 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 - Menthone lactone 10V, Positive-QTOF	splash10-00di-0900000000-c5086d0d85ae91a9c924	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 20V, Positive-QTOF	splash10-00di-5900000000-4182edaca42756c1efa9	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 40V, Positive-QTOF	splash10-0aor-9200000000-080327d8f6181722e63d	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 10V, Negative-QTOF	splash10-014i-0900000000-74440884db83bf695d4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 20V, Negative-QTOF	splash10-016r-2900000000-d9d8351d71d217fa4456	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 40V, Negative-QTOF	splash10-060c-9100000000-d36b0f2508bc15153dc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 20V, Negative-QTOF	splash10-014l-2900000000-f82b92aef80f1b448acd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 40V, Negative-QTOF	splash10-000x-9200000000-30bc55a6f5652ca5fe49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 10V, Positive-QTOF	splash10-00di-2900000000-dd6b1b28a7e670a9daea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 20V, Positive-QTOF	splash10-000x-9300000000-4452a04fd695c4ca4578	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthone lactone 40V, Positive-QTOF	splash10-00kf-9100000000-cb525712066fd306e013	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

7-isopropyl-4-methyloxepan-2-ones

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62349

PDB ID

Not Available

ChEBI ID

50243

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1027581

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 Menthone lactone (HMDB0040330)

MOL for HMDB0040330 (Menthone lactone)

3D MOL for HMDB0040330 (Menthone lactone)

3D SDF for HMDB0040330 (Menthone lactone)

3D-SDF for HMDB0040330 (Menthone lactone)

PDB for HMDB0040330 (Menthone lactone)

3D PDB for HMDB0040330 (Menthone lactone)

SMILES for HMDB0040330 (Menthone lactone)

INCHI for HMDB0040330 (Menthone lactone)

Structure for HMDB0040330 (Menthone lactone)

3D Structure for HMDB0040330 (Menthone lactone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra