Showing metabocard for 3-methyl-3-sulfanylhexan-1-ol (MMDBc0055394)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:50:57 UTC
Update Date2022-08-12 20:09:21 UTC
Metabolite IDMMDBc0055394
Metabolite Identification
Common Name3-methyl-3-sulfanylhexan-1-ol
Description3-methyl-3-sulfanylhexan-1-ol, also known as 3-mercapto-3-methyl-1-hexanol or 3m3SH, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-methyl-3-sulfanylhexan-1-ol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-methyl-3-sulfanylhexan-1-ol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecabb01a40>


  Mrv1652306172221502D          

  9  8  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecabb01a40>

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3D SDF for #<Metabolite:0x00007fecabb01a40>

  Mrv1652306172221502D          

  9  8  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055394

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(C)(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16OS/c1-3-4-7(2,9)5-6-8/h8-9H,3-6H2,1-2H3

> <INCHI_KEY>
PSALIMFZUGITJC-UHFFFAOYSA-N

> <FORMULA>
C7H16OS

> <MOLECULAR_WEIGHT>
148.26

> <EXACT_MASS>
148.092186309

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.59315774253679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3-sulfanylhexan-1-ol

> <JCHEM_LOGP>
1.5593368786666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.99413004473924

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941955801176338

> <JCHEM_PKA_STRONGEST_BASIC>
-2.39205614745097

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.728

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-sulfanylhexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecabb01a40>
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PDB for #<Metabolite:0x00007fecabb01a40>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.206  -3.850   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    2    4    5    9                                             
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fecabb01a40>
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SMILES for #<Metabolite:0x00007fecabb01a40>
CCCC(C)(S)CCO
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INCHI for #<Metabolite:0x00007fecabb01a40>
InChI=1S/C7H16OS/c1-3-4-7(2,9)5-6-8/h8-9H,3-6H2,1-2H3
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Synonyms
ValueSource
3-Mercapto-3-methyl-1-hexanolChEBI
3-Mercapto-3-methylhexan-1-olChEBI
3-Methyl-3-mercaptohexan-1-olChEBI
3-Methyl-3-sulfanyl-1-hexanolChEBI
3-Methyl-3-sulfanyl-hexan-1-olChEBI
3-Methyl-3-sulphanylhexan-1-olChEBI
3m3SHChEBI
3-Methyl-3-sulphanyl-1-hexanolGenerator
3-Methyl-3-sulphanyl-hexan-1-olGenerator
3-Methyl-3-sulfonylhexan-1-olMeSH
Molecular FormulaC7H16OS
Average Mass148.26
Monoisotopic Mass148.092186309
IUPAC Name3-methyl-3-sulfanylhexan-1-ol
Traditional Name3-methyl-3-sulfanylhexan-1-ol
CAS Registry NumberNot Available
SMILES
CCCC(C)(S)CCO
InChI Identifier
InChI=1S/C7H16OS/c1-3-4-7(2,9)5-6-8/h8-9H,3-6H2,1-2H3
InChI KeyPSALIMFZUGITJC-UHFFFAOYSA-N