Showing metabocard for (4S,7R)-7-isopropyl-4-methyloxepan-2-one (MMDBc0054957)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:38:35 UTC
Update Date2025-10-07 16:08:48 UTC
Metabolite IDMMDBc0054957
Metabolite Identification
Common Name(4S,7R)-7-isopropyl-4-methyloxepan-2-one
Description(4S,7R)-7-isopropyl-4-methyloxepan-2-one is a ketone belonging to the class of oxepanes. There is little literature available on this metabolite, indicating a gap in research regarding its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e14868500>


  Mrv1652306172221382D          

 14 14  0  0  1  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  1  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  2  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
    0.8301   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    1.8021    0.0000 H   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  6  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  1  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
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f2e14868500>

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3D SDF for #<Metabolite:0x00007f2e14868500>

  Mrv1652306172221382D          

 14 14  0  0  1  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  1  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  2  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
    0.8301   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    1.8021    0.0000 H   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  6  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  1  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
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054957

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CC[C@@]([H])(OC(=O)C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

> <INCHI_KEY>
GGAXPLCKKANQED-DTWKUNHWSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.469754111804313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.629777978

> <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>
47.473099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-7-isopropyl-4-methyloxepan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f2e14868500>
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PDB for #<Metabolite:0x00007f2e14868500>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         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   1.876   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   1.876   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.550  -2.133   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.903   3.364   0.000  0.00  0.00           H+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   13                                             
CONECT    9    5    7   12   14                                             
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
CONECT   13    8                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for #<Metabolite:0x00007f2e14868500>
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SMILES for #<Metabolite:0x00007f2e14868500>
[H][C@]1(C)CC[C@@]([H])(OC(=O)C1)C(C)C
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INCHI for #<Metabolite:0x00007f2e14868500>
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
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Synonyms
ValueSource
(3S,6R)-6-Hydroxy-3,7-dimethyloctanoic acid lactoneChEBI
(4S-trans)-7-Isopropyl-4-methyloxepan-2-oneChEBI
(3S,6R)-6-Hydroxy-3,7-dimethyloctanoate lactoneGenerator
Molecular FormulaC10H18O2
Average Mass170.252
Monoisotopic Mass170.13067982
IUPAC Name(4S,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one
Traditional Name(4S,7R)-7-isopropyl-4-methyloxepan-2-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)CC[C@@]([H])(OC(=O)C1)C(C)C
InChI Identifier
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChI KeyGGAXPLCKKANQED-DTWKUNHWSA-N