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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:20:53 UTC

Update Date

2021-09-23 20:20:54 UTC

HMDB ID

HMDB0302747

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-1,2-Epoxyneomenthyl acetate

Description

(+)-1,2-epoxyneomenthyl acetate is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (+)-1,2-epoxyneomenthyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-1,2-epoxyneomenthyl acetate can be found in cornmint, which makes (+)-1,2-epoxyneomenthyl acetate a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302747
     RDKit          3D
(+)-1,2-Epoxyneomenthyl acetate
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.7017    3.9399    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    2.4643    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.0234    1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.5956   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.2019    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5379   -0.2526   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.1730   -1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.7112   -0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2341   -2.0735   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.3663    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -2.0154   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -0.5423    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8451    0.0855   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.7181   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    1.4760   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    4.4653    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.3339    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    4.2481   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.0513    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.4427   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.0093    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -1.3598   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -3.1207   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -3.4656    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -2.0145    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.2184   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -2.6185    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.5175    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.1869   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -0.0460   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.5353   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -1.1475    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.2731   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    1.5119    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.6057   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12  5  1  0
  8  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END


  Mrv0541 02241212462D          

 15 16  0  0  0  0            999 V2000
   -1.1196    1.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8341    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4052   -0.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4052    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  6  8  1  0  0  0  0
  5 14  1  6  0  0  0
  4  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302747

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1

> <INCHI_KEY>
SSOQZEPUQWJEIF-MBYGNEARSA-N

> <FORMULA>
C12H20O3

> <MOLECULAR_WEIGHT>
212.2854

> <EXACT_MASS>
212.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65260460241119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1108524876666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242884485322966

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
55.8993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302747
     RDKit          3D
(+)-1,2-Epoxyneomenthyl acetate
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.7017    3.9399    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    2.4643    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.0234    1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.5956   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.2019    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5379   -0.2526   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.1730   -1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.7112   -0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2341   -2.0735   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.3663    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -2.0154   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -0.5423    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8451    0.0855   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.7181   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    1.4760   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    4.4653    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.3339    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    4.2481   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.0513    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.4427   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.0093    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -1.3598   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -3.1207   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -3.4656    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -2.0145    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.2184   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -2.6185    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.5175    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.1869   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -0.0460   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.5353   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -1.1475    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.2731   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    1.5119    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.6057   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12  5  1  0
  8  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  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      -2.090   2.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.424   1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.424  -0.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.090  -0.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.756  -0.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.756   1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.090   3.685   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.756   2.915   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.090  -2.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.756  -3.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.424  -3.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.887   0.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.117  -0.935   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.577  -0.935   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.887  -2.269   0.000  0.00  0.00           O+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   14                                                  
CONECT    6    1    5    8                                                  
CONECT    7    1                                                            
CONECT    8    1    6                                                       
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13                                                            
CONECT   13   12   14   15                                                  
CONECT   14    5   13                                                       
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0302747
HETATM    1  C1  UNL     1      -0.702   3.940   0.792  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.819   2.464   0.931  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.345   2.023   1.988  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.375   1.596  -0.051  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.503   0.202   0.114  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.538  -0.253  -0.866  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.319  -1.173  -1.834  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.778  -1.711  -0.662  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.234  -2.073  -0.491  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.794  -2.366   0.256  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.600  -2.015  -0.231  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.781  -0.542   0.067  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.845   0.086  -0.806  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.119  -0.718  -0.817  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.189   1.476  -0.319  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.599   4.465   1.205  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.162   4.334   1.372  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.657   4.248  -0.282  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.990   0.051   1.124  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.362   0.443  -1.022  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.465  -2.009   0.595  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.899  -1.360  -0.997  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.396  -3.121  -0.795  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.928  -3.466   0.163  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.939  -2.015   1.314  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.585  -2.218  -1.336  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.374  -2.619   0.281  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.216  -0.517   1.112  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.442   0.187  -1.831  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.975  -0.046  -1.066  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.134  -1.535  -1.534  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.342  -1.148   0.183  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.679   2.273  -0.895  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.904   1.512   0.753  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.295   1.606  -0.324  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   19
CONECT    6    7    8   20
CONECT    7    8
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28
CONECT   13   14   15   29
CONECT   14   30   31   32
CONECT   15   33   34   35
END

HMDB0302747
     RDKit          3D
(+)-1,2-Epoxyneomenthyl acetate
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.7017    3.9399    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    2.4643    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.0234    1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.5956   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.2019    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5379   -0.2526   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.1730   -1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.7112   -0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2341   -2.0735   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.3663    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -2.0154   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -0.5423    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8451    0.0855   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.7181   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    1.4760   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    4.4653    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.3339    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    4.2481   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.0513    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.4427   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.0093    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -1.3598   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -3.1207   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -3.4656    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -2.0145    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.2184   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -2.6185    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.5175    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.1869   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -0.0460   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.5353   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -1.1475    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.2731   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    1.5119    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.6057   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12  5  1  0
  8  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  1
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3S,6S)-6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetic acid	Generator
(+)-1,2-Epoxyneomenthyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₃

Average Molecular Weight

212.2854

Monoisotopic Molecular Weight

212.141244506

IUPAC Name

(2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate

Traditional Name

(2R,3S,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1

InChI Key

SSOQZEPUQWJEIF-MBYGNEARSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cornmint (FooDB: FOOD00111)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	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
logP	2.17	ALOGPS
logP	2.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.9 m³·mol⁻¹	ChemAxon
Polarizability	23.65 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	148.489	32859911
AllCCS	[M+H-H2O]+	144.674	32859911
AllCCS	[M+Na]+	153.056	32859911
AllCCS	[M+NH4]+	152.035	32859911
AllCCS	[M-H]-	153.888	32859911
AllCCS	[M+Na-2H]-	154.482	32859911
AllCCS	[M+HCOO]-	155.231	32859911
DeepCCS	[M+H]+	152.52	30932474
DeepCCS	[M-H]-	150.162	30932474
DeepCCS	[M-2H]-	183.132	30932474
DeepCCS	[M+Na]+	158.613	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Positive-QTOF	splash10-03di-1970000000-e6f30fb3635a55784461	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Positive-QTOF	splash10-00di-5910000000-74a7e3c014c50041c6cf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Positive-QTOF	splash10-0a4i-9100000000-b151d1814cd7797c5a9d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Negative-QTOF	splash10-03di-3690000000-a30945d7133cf95e32c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Negative-QTOF	splash10-07vi-3920000000-f16acc0c40917cb2a7b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Negative-QTOF	splash10-0a4i-9500000000-51bbee886b8a5268ba93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Positive-QTOF	splash10-0ik9-2940000000-4a3e0f2d6bc80197750a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Positive-QTOF	splash10-00kr-9200000000-363f15d895dc88692473	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Positive-QTOF	splash10-0cdl-9500000000-df7cc7ea4bbe478ffeb5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 10V, Negative-QTOF	splash10-03dj-2980000000-e127a03804e0bb9a43ec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 20V, Negative-QTOF	splash10-08fr-4590000000-5b9bdef4a9aa48294e40	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1,2-Epoxyneomenthyl acetate 40V, Negative-QTOF	splash10-0a4l-9110000000-759971c6f687074da8e4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006039

KNApSAcK ID

Not Available

Chemspider ID

59696384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for (+)-1,2-Epoxyneomenthyl acetate (HMDB0302747)

MOL for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

3D MOL for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

3D SDF for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

3D-SDF for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

PDB for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

3D PDB for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

SMILES for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

INCHI for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

Structure for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

3D Structure for HMDB0302747 ((+)-1,2-Epoxyneomenthyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra