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Showing NP-Card for 2-Hydroxy-2,6,6-trimethylcyclohexanone (NP0336725)

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Record Information
Version2.0
Created at2024-09-11 07:34:22 UTC
Updated at2024-09-11 07:34:22 UTC
NP-MRD IDNP0336725
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxy-2,6,6-trimethylcyclohexanone
Description 2-Hydroxy-2,6,6-trimethylcyclohexanone was first documented in 2003 (PMID: 12956421). Based on a literature review a small amount of articles have been published on 2-Hydroxy-2,6,6-trimethylcyclohexanone (PMID: 15237606) (PMID: 12719936).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)


  Mrv2104 05262310062D          

 11 11  0  0  0  0            999 V2000
    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
   -0.8125    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
    0.0000    0.8250    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  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)

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3D SDF for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)

  Mrv2104 05262310062D          

 11 11  0  0  0  0            999 V2000
    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
   -0.8125    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
    0.0000    0.8250    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  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC(C)(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3

> <INCHI_KEY>
FWCGLHYHGUHPRY-UHFFFAOYNA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.45802715663319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2,6,6-trimethylcyclohexan-1-one

> <JCHEM_LOGP>
2.148894810333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259487033121028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.560100371712862

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.5284

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2,6,6-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)
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PDB for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.527  -1.447   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    8    9   10                                                  
CONECT    8    1    2    5    7                                             
CONECT    9    3    6    7   11                                             
CONECT   10    7                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)
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SMILES for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)
CC1(C)CCCC(C)(O)C1=O
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INCHI for NP0336725 (2-Hydroxy-2,6,6-trimethylcyclohexanone)
InChI=1/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3
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SynonymsNot Available
Chemical FormulaC9H16O2
Average Mass156.2250 Da
Monoisotopic Mass156.11503 Da
IUPAC Name2-hydroxy-2,6,6-trimethylcyclohexan-1-one
Traditional Name2-hydroxy-2,6,6-trimethylcyclohexan-1-one
CAS Registry NumberNot Available
SMILES
CC1(C)CCCC(C)(O)C1=O
InChI Identifier
InChI=1/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3
InChI KeyFWCGLHYHGUHPRY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.15ChemAxon
pKa (Strongest Acidic)13.26ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.53 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hockelmann C, Juttner F: Volatile organic compound (VOC) analysis and sources of limonene, cyclohexanone and straight chain aldehydes in axenic cultures of Calothrix and Plectonema. Water Sci Technol. 2004;49(9):47-54. [PubMed:15237606  ] 
  2. Zorn H, Langhoff S, Scheibner M, Nimtz M, Berger RG: A peroxidase from Lepista irina cleaves beta,beta-carotene to flavor compounds. Biol Chem. 2003 Jul;384(7):1049-56. doi: 10.1515/BC.2003.117. [PubMed:12956421  ] 
  3. Zorn H, Langhoff S, Scheibner M, Berger RG: Cleavage of beta,beta-carotene to flavor compounds by fungi. Appl Microbiol Biotechnol. 2003 Sep;62(4):331-6. doi: 10.1007/s00253-003-1309-4.  Epub 2003 Apr 26. [PubMed:12719936  ]