Showing metabocard for 2-Methylisoborneol (MMDBc0033559)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:35 UTC
Update Date2022-08-31 22:36:45 UTC
Metabolite IDMMDBc0033559
Metabolite Identification
Common Name2-Methylisoborneol
Description2-Methylisoborneol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 2-Methylisoborneol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240c9d728>


  Mrv0541 02241223182D          

 12 13  0  0  1  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2750   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240c9d728>

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3D SDF for #<Metabolite:0x00007f1240c9d728>

  Mrv0541 02241223182D          

 12 13  0  0  1  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2750   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033559

> <DATABASE_NAME>
MIME

> <SMILES>
CC1(C)[C@@H]2CC[C@]1(C)[C@](C)(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10+,11-/m1/s1

> <INCHI_KEY>
LFYXNXGVLGKVCJ-DVVUODLYSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.695036838572335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.270034552666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42376531955532204

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.9525

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f1240c9d728>
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PDB for #<Metabolite:0x00007f1240c9d728>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.068   0.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.472   0.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.698  -4.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.380  -5.188   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.450  -4.479   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for #<Metabolite:0x00007f1240c9d728>
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SMILES for #<Metabolite:0x00007f1240c9d728>
CC1(C)[C@@H]2CC[C@]1(C)[C@](C)(O)C2
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INCHI for #<Metabolite:0x00007f1240c9d728>
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10+,11-/m1/s1
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SynonymsNot Available
Molecular FormulaC11H20O
Average Mass168.2759
Monoisotopic Mass168.151415262
IUPAC Name(1S,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
Traditional Name(1S,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CAS Registry Number2371-42-8
SMILES
CC1(C)[C@@H]2CC[C@]1(C)[C@](C)(O)C2
InChI Identifier
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10+,11-/m1/s1
InChI KeyLFYXNXGVLGKVCJ-DVVUODLYSA-N