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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:14:09 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036992

Secondary Accession Numbers

HMDB36992

Metabolite Identification

Common Name

1-Cyclopropyl-4-methyl-1,3-cyclohexanediol

Description

1-Cyclopropyl-4-methyl-1,3-cyclohexanediol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol has been detected, but not quantified in, pistachios (Pistacia vera). This could make 1-cyclopropyl-4-methyl-1,3-cyclohexanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol.

Structure

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

HMDB0036992
     RDKit          3D
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3512    0.5047   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    0.5000    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.2456   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.5209   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.4914   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.7470   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.2882    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.9612    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7258   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.5452    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.6122    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8275    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.5392   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    0.0724    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -0.1045   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.4486    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8261   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.8540   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.2986   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.5551   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.6694   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.2372    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.8807    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.7793    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.3127   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.4205   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.3023    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -1.4636    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.5188    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -2.5347    1.0886 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  9  7  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
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END

HMDB0036992
     RDKit          3D
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3512    0.5047   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    0.5000    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.2456   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.5209   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.4914   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.7470   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.2882    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.9612    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7258   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.5452    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.6122    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8275    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.5392   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    0.0724    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -0.1045   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.4486    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8261   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.8540   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.2986   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.5551   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.6694   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.2372    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.8807    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.7793    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.3127   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.4205   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.3023    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -1.4636    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.5188    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -2.5347    1.0886 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  9  7  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
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  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  C   UNK     0      -4.682  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.348  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.348  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.682  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.016  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.016  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.682   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.682  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.016  -5.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.348  -5.775   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.015  -0.385   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.348  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   12                                             
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    8    9                                                       
CONECT   11    2                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0036992
HETATM    1  C1  UNL     1       3.351   0.505  -0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.853   0.500   0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.164   0.246  -1.288  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.304   0.521  -1.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.846  -0.491  -0.106  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.726  -1.747  -0.724  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.292  -0.288   0.209  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.798   0.961   0.812  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.094   0.726  -0.624  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.074  -0.545   1.175  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.416  -0.612   0.972  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.756  -1.828   0.411  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.726   1.539  -0.253  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.844   0.072   0.778  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.628  -0.105  -1.003  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.501   1.449   0.478  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.604   0.826  -2.109  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.258  -0.854  -1.483  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.803   0.299  -2.069  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.435   1.555  -0.773  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.240  -1.669  -1.570  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.831  -1.237   0.496  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.674   0.881   1.487  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.106   1.779   1.117  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.519   1.313  -1.347  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.121   0.420  -0.917  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.280   0.302   1.853  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.376  -1.464   1.722  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.894  -0.519   1.969  1.00  0.00           H  
HETATM   30  H18 UNL     1       1.526  -2.535   1.089  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    7   10
CONECT    6   21
CONECT    7    8    9   22
CONECT    8    9   23   24
CONECT    9   25   26
CONECT   10   11   27   28
CONECT   11   12   29
CONECT   12   30
END

HMDB0036992
     RDKit          3D
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3512    0.5047   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    0.5000    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.2456   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.5209   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.4914   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.7470   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.2882    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.9612    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7258   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.5452    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.6122    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8275    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.5392   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    0.0724    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -0.1045   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.4486    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8261   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.8540   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.2986   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.5551   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.6694   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.2372    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.8807    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.7793    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.3127   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.4205   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.3023    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -1.4636    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.5188    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -2.5347    1.0886 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  9  7  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
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ci	HMDB
[1S-(1alpha,3alpha,4alpha)]-1-Cyclopropyl-4-methyl-1,3-cyclohexsanediol	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

1-cyclopropyl-4-methylcyclohexane-1,3-diol

Traditional Name

1-cyclopropyl-4-methylcyclohexane-1,3-diol

CAS Registry Number

83133-21-5

SMILES

CC1CCC(O)(CC1O)C1CC1

InChI Identifier

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

InChI Key

NTSNDVXMQVLQPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036992)

Source

Endogenous

Endogenous (HMDB: HMDB0036992)

Plant

Plant (HMDB: HMDB0036992)

Exogenous

Food

Food (HMDB: HMDB0036992)

Nut

Pistachio (FooDB: FOOD00140)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036992)

Role

Biological role

Energy source (HMDB: HMDB0036992)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036992)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.1 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.89	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.2 m³·mol⁻¹	ChemAxon
Polarizability	19.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.316	31661259
DarkChem	[M-H]-	136.247	31661259
DeepCCS	[M+H]+	140.54	30932474
DeepCCS	[M-H]-	137.558	30932474
DeepCCS	[M-2H]-	174.403	30932474
DeepCCS	[M+Na]+	149.786	30932474
AllCCS	[M+H]+	140.5	32859911
AllCCS	[M+H-H2O]+	136.2	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.7	32859911
AllCCS	[M-H]-	142.5	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.6	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.	2.53 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1555.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	144.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	404.9 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	406.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	766.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	305.3 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	1004.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	407.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	229.0 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	210.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol	CC1CCC(O)(CC1O)C1CC1	2457.5	Standard polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol	CC1CCC(O)(CC1O)C1CC1	1428.1	Standard non polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol	CC1CCC(O)(CC1O)C1CC1	1461.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol,1TMS,isomer #1	CC1CCC(O[Si](C)(C)C)(C2CC2)CC1O	1524.5	Semi standard non polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol,1TMS,isomer #2	CC1CCC(O)(C2CC2)CC1O[Si](C)(C)C	1546.9	Semi standard non polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol,2TMS,isomer #1	CC1CCC(O[Si](C)(C)C)(C2CC2)CC1O[Si](C)(C)C	1577.3	Semi standard non polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol,1TBDMS,isomer #1	CC1CCC(O[Si](C)(C)C(C)(C)C)(C2CC2)CC1O	1788.9	Semi standard non polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol,1TBDMS,isomer #2	CC1CCC(O)(C2CC2)CC1O[Si](C)(C)C(C)(C)C	1809.6	Semi standard non polar	33892256
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol,2TBDMS,isomer #1	CC1CCC(O[Si](C)(C)C(C)(C)C)(C2CC2)CC1O[Si](C)(C)C(C)(C)C	2017.9	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 - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9200000000-27814fc71d2d8d2911aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00bd-9470000000-ef0f072ea8c764854f3f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 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 - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 10V, Positive-QTOF	splash10-0uk9-0900000000-b57061380d05792445af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 20V, Positive-QTOF	splash10-0udr-4900000000-9b8b6f62dffbb05ac334	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 40V, Positive-QTOF	splash10-0a4l-9200000000-7b400e37eb7e32b1fe84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 10V, Negative-QTOF	splash10-014i-0900000000-cc8668d5accc4ef79ce3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 20V, Negative-QTOF	splash10-0gb9-2900000000-c42e1f1f19891d099b83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 40V, Negative-QTOF	splash10-0006-9200000000-0364bab4a49f71cb0dc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 20V, Negative-QTOF	splash10-014i-0900000000-fe950ee50f623ff4f87b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 40V, Negative-QTOF	splash10-02t9-2900000000-855e4ccdd07fb0d43950	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 10V, Positive-QTOF	splash10-0229-2900000000-1d224a62a4e0c35902e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 20V, Positive-QTOF	splash10-01p9-9600000000-9e8a4ef48d56238faf4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol 40V, Positive-QTOF	splash10-000x-9100000000-0be93cc6a894d10d7b64	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart 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

FDB006661

KNApSAcK ID

C00010809

Chemspider ID

35014343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73815131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol (HMDB0036992)

MOL for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

3D MOL for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

3D SDF for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

3D-SDF for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

PDB for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

3D PDB for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

SMILES for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

INCHI for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

Structure for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

3D Structure for HMDB0036992 (1-Cyclopropyl-4-methyl-1,3-cyclohexanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra