Showing metabocard for cyclohexanol (MMDBc0033437)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:33 UTC
Update Date2022-08-31 22:36:03 UTC
Metabolite IDMMDBc0033437
Metabolite Identification
Common Namecyclohexanol
DescriptionCyclohexanol is the organic compound with the formula (CH2)5CHOH. The molecule is related to cyclohexane ring by replacement of one hydrogen atom by a hydroxyl group. This compound exists as a deliquescent colorless solid, which, when very pure, melts near room temperature. Billions of kilograms are produced annually, mainly as a precursor to nylon.[Wikipedia ]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e0316fc8>


  Mrv1652310101703112D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    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
    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4e0316fc8>

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3D SDF for #<Metabolite:0x00007fa4e0316fc8>

  Mrv1652310101703112D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    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
    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033437

> <DATABASE_NAME>
MIME

> <SMILES>
OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

> <INCHI_KEY>
HPXRVTGHNJAIIH-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.941435170986574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2806934630000002

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.183546936516187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.406316569967819

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.275499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fa4e0316fc8>
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PDB for #<Metabolite:0x00007fa4e0316fc8>
HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for #<Metabolite:0x00007fa4e0316fc8>
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SMILES for #<Metabolite:0x00007fa4e0316fc8>
OC1CCCCC1
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INCHI for #<Metabolite:0x00007fa4e0316fc8>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
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Synonyms
ValueSource
1-CyclohexanolChEBI
Cyclohexan-1-olChEBI
Cyclohexyl alcoholChEBI
HexahydrophenolChEBI
HexalinChEBI
HydrophenolChEBI
HydroxycyclohexaneChEBI
CyclohexanolsMeSH
Molecular FormulaC6H12O
Average Mass100.1589
Monoisotopic Mass100.088815006
IUPAC Namecyclohexanol
Traditional Namecyclohexanol
CAS Registry Number108-93-0
SMILES
OC1CCCCC1
InChI Identifier
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
InChI KeyHPXRVTGHNJAIIH-UHFFFAOYSA-N