Showing metabocard for 6-Methyl-3,5-heptadiene-2-one (MMDBc0047663)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:37 UTC
Update Date2022-09-01 01:47:35 UTC
Metabolite IDMMDBc0047663
Metabolite Identification
Common Name6-Methyl-3,5-heptadiene-2-one
Description6-Methyl-3,5-heptadiene-2-one, or 6-methyl-3,5-heptadien-2-one is a flavouring ingredient. It is isolated from lavender oil (Lavendula officinalis hybrid). 6-Methyl-3,5-heptadien-2-one belongs to the family of Acryloyl Compounds. These are organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e4871ef0>


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e4871ef0>

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3D SDF for #<Metabolite:0x00007f46e4871ef0>

  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047663

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C=C(C)C)=C(\[H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+

> <INCHI_KEY>
KSKXSFZGARKWOW-GQCTYLIASA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.183

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.008429892848186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-methylhepta-3,5-dien-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.0197847550000003

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.727996659834126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5356426839095185

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.11660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-methylhepta-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f46e4871ef0>
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PDB for #<Metabolite:0x00007f46e4871ef0>
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    6   10                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8   11                                                  
CONECT    7    1    2    5                                                  
CONECT    8    3    6    9                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f46e4871ef0>
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SMILES for #<Metabolite:0x00007f46e4871ef0>
[H]\C(C=C(C)C)=C(\[H])C(C)=O
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INCHI for #<Metabolite:0x00007f46e4871ef0>
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
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SynonymsNot Available
Molecular FormulaC8H12O
Average Mass124.183
Monoisotopic Mass124.088815006
IUPAC Name(3E)-6-methylhepta-3,5-dien-2-one
Traditional Name(3E)-6-methylhepta-3,5-dien-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(C=C(C)C)=C(\[H])C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
InChI KeyKSKXSFZGARKWOW-GQCTYLIASA-N