Showing metabocard for 4-isopropenyl-7-methyloxepan-2-one (MMDBc0055517)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:57:18 UTC
Update Date2025-10-07 16:09:09 UTC
Metabolite IDMMDBc0055517
Metabolite Identification
Common Name4-isopropenyl-7-methyloxepan-2-one
Description4-isopropenyl-7-methyloxepan-2-one is a compound belonging to the class of oxepanes. There is little literature available on this metabolite, indicating that it may not be extensively studied or characterized in biomedical research.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007faddcd15f88>


  Mrv1652306172221572D          

 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
    0.1133    1.0053    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
    0.4441   -0.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  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
  9  5  1  0  0  0  0
  9  6  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  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007faddcd15f88>

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3D SDF for #<Metabolite:0x00007faddcd15f88>

  Mrv1652306172221572D          

 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
    0.1133    1.0053    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
    0.4441   -0.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  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
  9  5  1  0  0  0  0
  9  6  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  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055517

> <DATABASE_NAME>
MIME

> <SMILES>
CC1CCC(CC(=O)O1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
DNWZWUWUDAGNJB-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.162360010247795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-4-(prop-1-en-2-yl)oxepan-2-one

> <JCHEM_LOGP>
2.1262247069999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047495046074511

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.4046

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-4-(prop-1-en-2-yl)oxepan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007faddcd15f88>
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PDB for #<Metabolite:0x00007faddcd15f88>
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       0.211   1.876   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       0.829  -0.829   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    9   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4   12                                                  
CONECT    9    5    6    7                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007faddcd15f88>
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SMILES for #<Metabolite:0x00007faddcd15f88>
CC1CCC(CC(=O)O1)C(C)=C
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INCHI for #<Metabolite:0x00007faddcd15f88>
InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3
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Synonyms
ValueSource
7-Methyl-4-(1-methylethen-1-yl)oxepan-2-oneChEBI
7-Methyl-4-(1-methylethenyl)oxepan-2-oneChEBI
Molecular FormulaC10H16O2
Average Mass168.236
Monoisotopic Mass168.115029755
IUPAC Name7-methyl-4-(prop-1-en-2-yl)oxepan-2-one
Traditional Name7-methyl-4-(prop-1-en-2-yl)oxepan-2-one
CAS Registry NumberNot Available
SMILES
CC1CCC(CC(=O)O1)C(C)=C
InChI Identifier
InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3
InChI KeyDNWZWUWUDAGNJB-UHFFFAOYSA-N