Showing metabocard for 7-isopropyl-4-methyloxepan-2-one (MMDBc0054300)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:05:29 UTC
Update Date2024-04-30 20:52:25 UTC
Metabolite IDMMDBc0054300
Metabolite Identification
Common Name7-isopropyl-4-methyloxepan-2-one
DescriptionMenthone lactone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Menthone lactone is a brown, maple syrup, and sugar tasting compound. Based on a literature review very few articles have been published on Menthone lactone.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4b6dc5c78>


  Mrv0541 05061311462D          

 12 12  0  0  0  0            999 V2000
    0.1421    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fa4b6dc5c78>

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

3D SDF for #<Metabolite:0x00007fa4b6dc5c78>


  Mrv0541 05061311462D          

 12 12  0  0  0  0            999 V2000
    0.1421    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054300

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C1CCC(C)CC(=O)O1

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

> <INCHI_KEY>
GGAXPLCKKANQED-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.861033983173684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-7-(propan-2-yl)oxepan-2-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.629777978

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.045026788254643

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.47310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthone lactone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fa4b6dc5c78>

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

PDB for #<Metabolite:0x00007fa4b6dc5c78>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.265   4.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.037  -2.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.211   1.877   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    7   12                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007fa4b6dc5c78>

COMPND    HMDB0040330
HETATM    1  C1  UNL     1       3.600   0.208  -0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.227  -0.324   0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.317  -0.379  -1.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.038   0.205  -0.842  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.903  -0.768  -0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.335  -0.319   0.025  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.471   0.989   0.758  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.057  -0.271  -1.295  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.425  -1.055   1.199  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.578  -0.397   1.870  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.545  -0.526   3.114  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.664   0.426   1.293  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.237  -0.030   0.697  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.638   1.304  -0.304  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.044  -0.323  -1.073  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.378  -1.385   0.468  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.173  -1.414  -1.465  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.794   0.190  -1.899  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.019   1.214  -0.406  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.508   0.327  -1.858  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.915  -1.708  -0.702  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.856  -1.092   0.643  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.557   1.237   0.772  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.185   0.818   1.814  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.958   1.824   0.283  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.234   0.796  -1.605  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.536  -0.798  -2.104  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.086  -0.718  -1.229  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.516   0.512   2.030  1.00  0.00           H  
HETATM   30  H18 UNL     1       1.371   1.457   1.066  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    9   21
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   29   30
END
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SMILES for #<Metabolite:0x00007fa4b6dc5c78>

CC(C)C1CCC(C)CC(=O)O1
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INCHI for #<Metabolite:0x00007fa4b6dc5c78>

InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3
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Synonyms
ValueSource
4-Methyl-7-(1-methylethyl)-2-oxepanoneChEBI
4-Methyl-7-(1-methylethyl)oxepan-2-oneChEBI
4-Methyl-7-isopropyl-2-oxepanoneChEBI
6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactoneChEBI
6-Hydroxy-3,7-dimethyloctanoic acid lactoneChEBI
6-Hydroxy-3,7-dimethylcaprylate epsilon-lactoneGenerator
6-Hydroxy-3,7-dimethyloctanoate lactoneGenerator
(4R-trans)-4-Methyl-7-(1-methylethyl)-2-oxepanoneHMDB
(4R-trans)-7-Isopropyl-4-methyloxepan-2-oneHMDB
3,7-Dimethyl-6-octanolideHMDB
3-Methyl-6-isopropyl-6-hexanolideHMDB
4-Methyl-7-(1-methylethyl)-(4R,7S)-2-oxepanoneHMDB
4-Methyl-7-(propan-2-yl)oxepan-2-oneHMDB
7-Isopropyl-4-methyloxepan-2-oneHMDB
FEMA 3355HMDB
Molecular FormulaC10H18O2
Average Mass170.2487
Monoisotopic Mass170.13067982
IUPAC Name4-methyl-7-(propan-2-yl)oxepan-2-one
Traditional Namementhone lactone
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)CC(=O)O1
InChI Identifier
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3
InChI KeyGGAXPLCKKANQED-UHFFFAOYSA-N