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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:31:02 UTC

Update Date

2023-02-21 17:26:52 UTC

HMDB ID

HMDB0039149

Secondary Accession Numbers

HMDB39149

Metabolite Identification

Common Name

(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one

Description

(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one has been detected, but not quantified in, citrus. This could make (+)-6-hydroxy-2,6-dimethyl-7-octen-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one.

Structure

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

HMDB0039149
     RDKit          3D
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0200    1.2457    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.2100    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.2541   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -0.5608   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.5286   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.4136    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.4367   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.0521   -1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.0430   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.0278    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.7423    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    0.9263   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    2.1340    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    1.1776    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.7022    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1174   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.1643   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -1.2929   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.1254    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.4274    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.1173    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -1.6369   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.7391    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.5401    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.1252   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.5488    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    0.0275    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.3619   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.8265   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.2163   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0039149
     RDKit          3D
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0200    1.2457    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.2100    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.2541   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -0.5608   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.5286   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.4136    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.4367   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.0521   -1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.0430   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.0278    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.7423    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    0.9263   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    2.1340    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    1.1776    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.7022    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1174   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.1643   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -1.2929   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.1254    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.4274    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.1173    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -1.6369   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.7391    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.5401    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.1252   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.5488    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    0.0275    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.3619   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.8265   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.2163   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 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       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.461  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.127  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    8    9                                                       
CONECT    7    9   10                                                       
CONECT    8    2    3    6                                                  
CONECT    9    6    7   11                                                  
CONECT   10    4    5    7   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0039149
HETATM    1  C1  UNL     1      -4.020   1.246   1.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.212   0.210   0.855  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.116   0.254  -0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.619  -0.561  -1.345  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.857   1.529  -0.607  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.905  -0.414   0.472  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.256  -0.437  -0.422  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.181   0.052  -1.537  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.525  -1.043  -0.001  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.569  -0.028   0.391  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.837  -0.742   0.809  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.913   0.926  -0.706  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.861   2.134   0.452  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.806   1.178   1.790  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.324  -0.702   1.421  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.063   0.117  -2.104  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.796  -1.164  -1.794  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.395  -1.293  -1.019  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.534   2.125   0.117  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.249  -1.427   0.791  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.630   0.117   1.403  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.932  -1.637  -0.863  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.388  -1.739   0.849  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.209   0.540   1.282  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.319  -1.125  -0.117  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.634  -1.549   1.540  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.533   0.028   1.236  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.858   0.362  -1.674  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.254   1.827  -0.720  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.978   1.216  -0.593  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28   29   30
END

HMDB0039149
     RDKit          3D
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0200    1.2457    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.2100    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.2541   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -0.5608   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.5286   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.4136    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.4367   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.0521   -1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.0430   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.0278    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.7423    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    0.9263   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    2.1340    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    1.1776    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.7022    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1174   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.1643   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -1.2929   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.1254    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.4274    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.1173    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -1.6369   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.7391    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.5401    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.1252   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.5488    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    0.0275    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.3619   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.8265   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.2163   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

6-hydroxy-2,6-dimethyloct-7-en-4-one

Traditional Name

6-hydroxy-2,6-dimethyloct-7-en-4-one

CAS Registry Number

23007-34-3

SMILES

CC(C)CC(=O)CC(C)(O)C=C

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3

InChI Key

HPKAJXIDKBSLHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Tertiary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039149)

Source

Endogenous

Endogenous (HMDB: HMDB0039149)

Plant

Plant (HMDB: HMDB0039149)

Exogenous

Food

Food (HMDB: HMDB0039149)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0039149)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039149)

Role

Biological role

Energy source (HMDB: HMDB0039149)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039149)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	261.48 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	12240 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.648 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.85 g/L	ALOGPS
logP	1.59	ALOGPS
logP	2.03	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.84 m³·mol⁻¹	ChemAxon
Polarizability	19.76 Å³	ChemAxon
Number of Rings	0	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]+	141.607	31661259
DarkChem	[M-H]-	138.302	31661259
DeepCCS	[M+H]+	146.54	30932474
DeepCCS	[M-H]-	142.881	30932474
DeepCCS	[M-2H]-	180.393	30932474
DeepCCS	[M+Na]+	155.999	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	141.9	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one	CC(C)CC(=O)CC(C)(O)C=C	1699.5	Standard polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one	CC(C)CC(=O)CC(C)(O)C=C	1117.6	Standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one	CC(C)CC(=O)CC(C)(O)C=C	1188.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TMS,isomer #1	C=CC(C)(CC(=O)CC(C)C)O[Si](C)(C)C	1280.1	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TMS,isomer #2	C=CC(C)(O)C=C(CC(C)C)O[Si](C)(C)C	1292.4	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TMS,isomer #3	C=CC(C)(O)CC(=CC(C)C)O[Si](C)(C)C	1289.3	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #1	C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	1393.4	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #1	C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	1425.8	Standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #2	C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	1388.4	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TMS,isomer #2	C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	1425.1	Standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TBDMS,isomer #1	C=CC(C)(CC(=O)CC(C)C)O[Si](C)(C)C(C)(C)C	1515.1	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TBDMS,isomer #2	C=CC(C)(O)C=C(CC(C)C)O[Si](C)(C)C(C)(C)C	1526.0	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,1TBDMS,isomer #3	C=CC(C)(O)CC(=CC(C)C)O[Si](C)(C)C(C)(C)C	1516.7	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #1	C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1860.3	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #1	C=CC(C)(CC(=CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1857.1	Standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #2	C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1860.7	Semi standard non polar	33892256
(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one,2TBDMS,isomer #2	C=CC(C)(C=C(CC(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1838.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-2fcbd0ee75a510fbccff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one GC-MS (1 TMS) - 70eV, Positive	splash10-0596-9410000000-c3f9bc9ec42df8d75d7f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-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 - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Positive-QTOF	splash10-0uk9-4900000000-6a899f6df60df2ae3913	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Positive-QTOF	splash10-0zg3-9300000000-159b607059fa952697c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Positive-QTOF	splash10-0ldl-9000000000-057d97c2f93c26b4769c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Negative-QTOF	splash10-014i-3900000000-2494469e8c68ad827b49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Negative-QTOF	splash10-014j-9400000000-059cb6e284e4b9e8aad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Negative-QTOF	splash10-067j-9000000000-876a35e658d3b25a82ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Positive-QTOF	splash10-0fy9-9200000000-f928b4e45dadfea0bc73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Positive-QTOF	splash10-053r-9100000000-7b4b50a24e2f04bdfd61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Positive-QTOF	splash10-0ar0-9100000000-e72d946566e95d82f756	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 10V, Negative-QTOF	splash10-014i-3900000000-dda68988a0bd248ee4ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 20V, Negative-QTOF	splash10-0ab9-9000000000-95b91e5b9ca992489aed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one 40V, Negative-QTOF	splash10-0gb9-9000000000-ab74c78b085186a649d2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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+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

Cytoplasm
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

FDB018669

KNApSAcK ID

Not Available

Chemspider ID

455707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

522417

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1129791

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 (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one (HMDB0039149)

MOL for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

3D MOL for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

3D SDF for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

3D-SDF for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

PDB for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

3D PDB for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

SMILES for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

INCHI for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

Structure for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

3D Structure for HMDB0039149 ((+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra