Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:32 UTC

Update Date

2023-02-21 17:24:38 UTC

HMDB ID

HMDB0035162

Secondary Accession Numbers

HMDB35162

Metabolite Identification

Common Name

(-)-Menthone

Description

(-)-Menthone, also known as (1R,4S)-menthone or L-menthone, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. (-)-Menthone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (-)-menthone is considered to be an isoprenoid lipid molecule.

Structure

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

HMDB0035162
     RDKit          3D
(-)-Menthone
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7838    1.4693    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    0.2608   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.0175    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.4253   -0.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0379    0.5983    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.8090    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.5325    0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5262   -0.3086   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.2442   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.6640   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -1.1512   -2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.6827   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    2.3535   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.3564    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.2208   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.2786   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.8101   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.9244    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.3834   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.4106    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.3642    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.4544   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.2997    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.1370    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.3231    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.2250   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -1.2803   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.3176   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -1.2422   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  1
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
M  END

HMDB0035162
     RDKit          3D
(-)-Menthone
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7838    1.4693    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    0.2608   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.0175    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.4253   -0.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0379    0.5983    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.8090    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.5325    0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5262   -0.3086   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.2442   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.6640   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -1.1512   -2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.6827   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    2.3535   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.3564    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.2208   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.2786   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.8101   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.9244    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.3834   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.4106    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.3642    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.4544   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.2997    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.1370    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.3231    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.2250   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -1.2803   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.3176   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -1.2422   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  1
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
M  END

COMPND    HMDB0035162
HETATM    1  C1  UNL     1       2.784   1.469   0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.117   0.261  -0.551  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.555  -1.017   0.100  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.620   0.425  -0.561  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.038   0.598   0.820  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.464   0.809   0.585  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.050  -0.533   0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.526  -0.309  -0.060  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.383  -1.244  -0.822  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.087  -0.664  -1.233  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.437  -1.151  -2.237  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.763   1.683  -0.417  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.141   2.353  -0.170  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.943   1.356   1.150  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.443   0.221  -1.611  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.559  -1.279  -0.347  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.845  -1.810  -0.210  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.648  -0.924   1.204  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.417   1.383  -1.117  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.483   1.411   1.396  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.159  -0.364   1.396  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.608   1.454  -0.311  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.944   1.300   1.425  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.076  -1.137   1.243  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.000   0.323   0.704  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.498   0.225  -1.053  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.028  -1.280  -0.213  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.248  -2.318  -0.527  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.038  -1.242  -1.731  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   11
END

HMDB0035162
     RDKit          3D
(-)-Menthone
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7838    1.4693    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    0.2608   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.0175    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.4253   -0.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0379    0.5983    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.8090    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.5325    0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5262   -0.3086   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.2442   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -0.6640   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -1.1512   -2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.6827   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    2.3535   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.3564    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.2208   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.2786   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.8101   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.9244    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.3834   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.4106    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.3642    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.4544   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.2997    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.1370    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.3231    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.2250   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -1.2803   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.3176   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -1.2422   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  1
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,4S)-Menthone	ChEBI
(1R,4S)-p-Menthan-3-one	ChEBI
(2S,5R)-2-Isopropyl-5-methylcyclohexanone	ChEBI
(2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexanone	ChEBI
(2S-trans)-5-Methyl-2-(1-methylethyl)cyclohexanone	ChEBI
L-Menthone	ChEBI
p-Menthan-3-one	ChEBI
(2S,5R)-Menthone	ChEBI, HMDB
(-)-(1R,4S)-Menthone	HMDB
(-)-(2S,5R)-Menthone	HMDB
(-)-5-Methyl-2-(1-methylethyl)cyclohexanone	HMDB
(1R,4S)-(-)-P-Menthan-3-one	HMDB
(2S, 5R)-trans-2-Isopropyl-5-methylcyclohexanone	HMDB
(2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexanone	HMDB
5-Methyl-2-(1-methylethyl)-(2S,5R)-cyclohexanone	HMDB
5-Methyl-2-(1-methylethyl)-(2S-trans)-cyclohexanone	HMDB
Menthone	MeSH, HMDB
(-)-Menthone	HMDB
(1R,4S)-p-Menth-3-one	HMDB
(2S,5R)-(-)-Menthone	HMDB
(2S,5R)-2-Isopropyl-5-methylcyclohexan-1-one	HMDB
trans-(-)-p-Menthan-3-one	HMDB

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.253

Monoisotopic Molecular Weight

154.1357652

IUPAC Name

(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

Traditional Name

(-)-menthone

CAS Registry Number

14073-97-3

SMILES

CC(C)[C@@H]1CC[C@@H](C)CC1=O

InChI Identifier

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1

InChI Key

NFLGAXVYCFJBMK-BDAKNGLRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

menthone (CHEBI:15410 )
Menthane monoterpenoids (C00843 )
Cyclic monoterpenes (C00843 )
Menthane monoterpenoids (LMPR0102090004 )

Ontology

Bitter

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0035162)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035162)

Source

Endogenous

Endogenous (HMDB: HMDB0035162)

Animal

Animal (HMDB: HMDB0035162)

Exogenous

Food

Food (HMDB: HMDB0035162)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0035162)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035162)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035162)
Monoterpenoid Biosynthesis (PathBank: SMP0014204)

Lipid metabolism pathway (HMDB: HMDB0035162)

Cellular process

Cell signaling (HMDB: HMDB0035162)

Biochemical process

Lipid transport (HMDB: HMDB0035162)

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0035162)

Energy source (HMDB: HMDB0035162)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-6 °C	Not Available
Boiling Point	207.00 to 210.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.5 mg/mL at 25 °C	Not Available
LogP	3.05	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.65	ALOGPS
logP	3.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.52 m³·mol⁻¹	ChemAxon
Polarizability	19.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	136.981	31661259
DarkChem	[M-H]-	133.224	31661259
DeepCCS	[M+H]+	135.386	30932474
DeepCCS	[M-H]-	132.654	30932474
DeepCCS	[M-2H]-	168.433	30932474
DeepCCS	[M+Na]+	143.642	30932474
AllCCS	[M+H]+	133.5	32859911
AllCCS	[M+H-H2O]+	129.1	32859911
AllCCS	[M+NH4]+	137.6	32859911
AllCCS	[M+Na]+	138.8	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	143.5	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.	5.35 minutes	32390414
Predicted by Siyang on May 30, 2022	16.3269 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2202.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	579.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	336.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	671.0 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	725.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1268.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	456.4 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	1393.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	409.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	504.0 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	14.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Menthone	CC(C)[C@@H]1CC[C@@H](C)CC1=O	1485.7	Standard polar	33892256
(-)-Menthone	CC(C)[C@@H]1CC[C@@H](C)CC1=O	1142.9	Standard non polar	33892256
(-)-Menthone	CC(C)[C@@H]1CC[C@@H](C)CC1=O	1146.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Menthone,1TMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C)C[C@H](C)CC1	1342.3	Semi standard non polar	33892256
(-)-Menthone,1TMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C)C[C@H](C)CC1	1360.6	Standard non polar	33892256
(-)-Menthone,1TMS,isomer #2	CC(C)[C@@H]1CC[C@@H](C)C=C1O[Si](C)(C)C	1290.0	Semi standard non polar	33892256
(-)-Menthone,1TMS,isomer #2	CC(C)[C@@H]1CC[C@@H](C)C=C1O[Si](C)(C)C	1346.5	Standard non polar	33892256
(-)-Menthone,1TBDMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)CC1	1565.8	Semi standard non polar	33892256
(-)-Menthone,1TBDMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)CC1	1544.0	Standard non polar	33892256
(-)-Menthone,1TBDMS,isomer #2	CC(C)[C@@H]1CC[C@@H](C)C=C1O[Si](C)(C)C(C)(C)C	1493.2	Semi standard non polar	33892256
(-)-Menthone,1TBDMS,isomer #2	CC(C)[C@@H]1CC[C@@H](C)C=C1O[Si](C)(C)C(C)(C)C	1503.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone EI-B (Non-derivatized)	splash10-03di-7900000000-72f9ad70ae1001e21eaf	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone GC-EI-TOF (Non-derivatized)	splash10-004j-2900000000-9f3548951fa6e98aa410	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone GC-EI-TOF (Non-derivatized)	splash10-0170-4900000000-82f88e79cd91a887a98f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone EI-B (Non-derivatized)	splash10-03di-7900000000-72f9ad70ae1001e21eaf	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone GC-EI-TOF (Non-derivatized)	splash10-004j-2900000000-9f3548951fa6e98aa410	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone GC-EI-TOF (Non-derivatized)	splash10-0170-4900000000-82f88e79cd91a887a98f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone EI-B (Non-derivatized)	splash10-07bo-9300000000-3f63fc6dbb3efa362d59	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Menthone EI-B (Non-derivatized)	splash10-07bo-9300000000-3f63fc6dbb3efa362d59	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Menthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-9300000000-f26613921d7b53d7fd71	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Menthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Menthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-07bf-9300000000-03e6f833d8a9130c9648	2018-05-25	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone n/a 10V, positive-QTOF	splash10-014i-9000000000-6701bba716a6affa8766	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone n/a 10V, positive-QTOF	splash10-0002-9000000000-b0b5dd86e6d1a6de2171	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone n/a 10V, positive-QTOF	splash10-000t-9000000000-d18a7464317ee5b6d7cc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 1V, positive-QTOF	splash10-000i-1900000000-244db80c070c100b12b8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 1V, positive-QTOF	splash10-000i-2900000000-b84cff8176943c1c01cf	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 2V, positive-QTOF	splash10-000i-4900000000-3164f9befc45e23067a9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 2V, positive-QTOF	splash10-000i-7900000000-aa7dd74302c4ed215ce5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 3V, positive-QTOF	splash10-001a-9600000000-f847c953bdb697e434a9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 3V, positive-QTOF	splash10-0012-9400000000-23a0fccfb9523e3d21ec	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 4V, positive-QTOF	splash10-000t-9200000000-54afdeb4f58eddee2447	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 4V, positive-QTOF	splash10-000t-9100000000-b0e554c807437d6fbe0a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 6V, positive-QTOF	splash10-000t-9000000000-575fad481c43a10742f2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 7V, positive-QTOF	splash10-00l2-9000000000-2869717ccfb0fbe67a4b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 9V, positive-QTOF	splash10-015a-9000000000-b2a684427d58a3d1e8d8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 10V, positive-QTOF	splash10-0690-9000000000-68fcde55699d18a522f7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 13V, positive-QTOF	splash10-0ar3-9100000000-25c9da89880a6d44b24d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone n/a 10V, positive-QTOF	splash10-000t-9000000000-96ef6ca330f562128056	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone n/a 10V, positive-QTOF	splash10-014i-9000000000-70388bb385562f798a7a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Menthone Orbitrap 0V, positive-QTOF	splash10-0a4i-1900000000-05762909cf77edb47697	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Menthone 10V, Positive-QTOF	splash10-0a4i-0900000000-fa99f8c083212e4f2fc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Menthone 20V, Positive-QTOF	splash10-0bt9-9800000000-7bf975ea31bcef83aa61	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Menthone 40V, Positive-QTOF	splash10-0aor-9000000000-3f8923896797c4486693	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Menthone 10V, Negative-QTOF	splash10-0udi-0900000000-d55afdef2faae68197a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Menthone 20V, Negative-QTOF	splash10-0udi-0900000000-91ec697d11dad181a342	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Menthone 40V, Negative-QTOF	splash10-01oy-9600000000-7933610ac6051fc8ef81	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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

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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26447

PDB ID

Not Available

ChEBI ID

15410

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (-)-Menthone (HMDB0035162)

MOL for HMDB0035162 ((-)-Menthone)

3D MOL for HMDB0035162 ((-)-Menthone)

3D SDF for HMDB0035162 ((-)-Menthone)

3D-SDF for HMDB0035162 ((-)-Menthone)

PDB for HMDB0035162 ((-)-Menthone)

3D PDB for HMDB0035162 ((-)-Menthone)

SMILES for HMDB0035162 ((-)-Menthone)

INCHI for HMDB0035162 ((-)-Menthone)

Structure for HMDB0035162 ((-)-Menthone)

3D Structure for HMDB0035162 ((-)-Menthone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra