Showing metabocard for (e)-Rose oxide (MMDBc0047625)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:34:44 UTC
Update Date2022-09-01 01:47:22 UTC
Metabolite IDMMDBc0047625
Metabolite Identification
Common Name(e)-Rose oxide
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000559d052efa20>


  Mrv1652307301919582D          

 11 11  0  0  0  0            999 V2000
    2.4398   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0399    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3183    0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  1  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  6  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000559d052efa20>

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3D SDF for #<Metabolite:0x0000559d052efa20>

  Mrv1652307301919582D          

 11 11  0  0  0  0            999 V2000
    2.4398   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0399    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3183    0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  1  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  6  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047625

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1CCO[C@H](C1)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1

> <INCHI_KEY>
CZCBTSFUTPZVKJ-ZJUUUORDSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98682098301424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane

> <JCHEM_LOGP>
2.6829478226666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172092453567934

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
48.49150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x0000559d052efa20>
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PDB for #<Metabolite:0x0000559d052efa20>
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       4.554  -1.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.887  -0.986   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.675   5.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.699   3.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.726   2.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.261   1.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.968   3.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.234  -0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.648   4.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.941   2.094   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.594   1.347   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    8   10                                                       
CONECT    7    9   10                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    4    7                                                  
CONECT   10    6    7   11                                                  
CONECT   11    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x0000559d052efa20>
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SMILES for #<Metabolite:0x0000559d052efa20>
C[C@@H]1CCO[C@H](C1)C=C(C)C
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INCHI for #<Metabolite:0x0000559d052efa20>
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1
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Synonyms
ValueSource
(-)-(2R,4R)-4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyranChEBI
(-)-trans-Rose oxideChEBI
(2R,4R)-(-)-4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyranChEBI
Molecular FormulaC10H18O
Average Mass154.253
Monoisotopic Mass154.1357652
IUPAC Name(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
Traditional Name(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
CAS Registry NumberNot Available
SMILES
C[C@@H]1CCO[C@H](C1)C=C(C)C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1
InChI KeyCZCBTSFUTPZVKJ-ZJUUUORDSA-N