Showing metabocard for Hexanediol (MMDBc0033651)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:57:29 UTC
Update Date2022-08-31 22:37:26 UTC
Metabolite IDMMDBc0033651
Metabolite Identification
Common NameHexanediol
DescriptionHexane-1,6-Diol, also known as 1,6-hexanediol or hexamethylenediol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Hexane-1,6-Diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca64361c0>


  Mrv1652310081712252D          

  8  7  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007feca64361c0>

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3D SDF for #<Metabolite:0x00007feca64361c0>

  Mrv1652310081712252D          

  8  7  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033651

> <DATABASE_NAME>
MIME

> <SMILES>
OCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

> <INCHI_KEY>
XXMIOPMDWAUFGU-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.253472296171063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,6-diol

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.2577806593333332

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394244872207

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394244872207

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912295772649841

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
33.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-hexanediol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca64361c0>
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PDB for #<Metabolite:0x00007feca64361c0>
HEADER    PROTEIN                                 08-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-17         0                                  
HETATM    1  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.127   0.000   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    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007feca64361c0>
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SMILES for #<Metabolite:0x00007feca64361c0>
OCCCCCCO
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INCHI for #<Metabolite:0x00007feca64361c0>
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
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Synonyms
ValueSource
1,6-DihydroxyhexaneChEBI
1,6-HexanediolChEBI
6-Hydroxy-1-hexanolChEBI
alpha,Omega-hexanediolChEBI
Hexamethylene glycolChEBI
HexamethylenediolChEBI
a,Omega-hexanediolGenerator
Α,omega-hexanediolGenerator
HexamethyleneglycolMeSH
Molecular FormulaC6H14O2
Average Mass118.1742
Monoisotopic Mass118.099379692
IUPAC Namehexane-1,6-diol
Traditional Name1,6-hexanediol
CAS Registry NumberNot Available
SMILES
OCCCCCCO
InChI Identifier
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI KeyXXMIOPMDWAUFGU-UHFFFAOYSA-N