Showing metabocard for Dehydroxylinalool oxide a (MMDBc0047680)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:33 UTC
Update Date2022-09-01 01:47:40 UTC
Metabolite IDMMDBc0047680
Metabolite Identification
Common NameDehydroxylinalool oxide a
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d0b18230>


  Mrv1652308041601502D          

 11 11  0  0  1  0            999 V2000
   -1.0946    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  1  0  0  0
 10  5  1  6  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d0b18230>

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3D SDF for #<Metabolite:0x00007f46d0b18230>

  Mrv1652308041601502D          

 11 11  0  0  1  0            999 V2000
   -1.0946    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  1  0  0  0
 10  5  1  6  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047680

> <DATABASE_NAME>
MIME

> <SMILES>
CC1(C)CCC[C@@](C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3/t10-/m0/s1

> <INCHI_KEY>
NETOHYFTCONTDT-JTQLQIEISA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.663256536585052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-ethenyl-2,6,6-trimethyloxane

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.743660821333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231371308798424

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.6826

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-ethenyl-2,6,6-trimethyloxane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f46d0b18230>
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PDB for #<Metabolite:0x00007f46d0b18230>
HEADER    PROTEIN                                 04-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-AUG-16         0                                  
HETATM    1  C   UNK     0      -2.043   1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3    7   11                                             
CONECT   10    4    5    8   11                                             
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007f46d0b18230>
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SMILES for #<Metabolite:0x00007f46d0b18230>
CC1(C)CCC[C@@](C)(O1)C=C
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INCHI for #<Metabolite:0x00007f46d0b18230>
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3/t10-/m0/s1
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SynonymsNot Available
Molecular FormulaC10H18O
Average Mass154.253
Monoisotopic Mass154.1357652
IUPAC Name(2R)-2-ethenyl-2,6,6-trimethyloxane
Traditional Name(2R)-2-ethenyl-2,6,6-trimethyloxane
CAS Registry NumberNot Available
SMILES
CC1(C)CCC[C@@](C)(O1)C=C
InChI Identifier
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3/t10-/m0/s1
InChI KeyNETOHYFTCONTDT-JTQLQIEISA-N