Showing metabocard for 3-sulfanyl-1-pentanol (MMDBc0055417)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:35 UTC
Update Date2022-08-12 20:09:22 UTC
Metabolite IDMMDBc0055417
Metabolite Identification
Common Name3-sulfanyl-1-pentanol
Description3-sulfanylpentan-1-ol, also known as 3-mercapto-1-pentanol, 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-sulfanylpentan-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 small amount of articles have been published on 3-sulfanylpentan-1-ol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e8ef5620>


  Mrv1652306172221512D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    0.7145    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
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  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
M  END
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3D MOL for #<Metabolite:0x00007fa4e8ef5620>

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3D SDF for #<Metabolite:0x00007fa4e8ef5620>

  Mrv1652306172221512D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    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
    0.7145    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
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  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
M  END
> <DATABASE_ID>
MMDBc0055417

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3

> <INCHI_KEY>
PRJACVDGNSZBLE-UHFFFAOYSA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.21

> <EXACT_MASS>
120.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867852216312302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylpentan-1-ol

> <JCHEM_LOGP>
0.9379695096666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.002493856262596

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.048769115788811

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3882554147598745

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.439600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylpentan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fa4e8ef5620>
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PDB for #<Metabolite:0x00007fa4e8ef5620>
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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.000  -1.540   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007fa4e8ef5620>
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SMILES for #<Metabolite:0x00007fa4e8ef5620>
CCC(S)CCO
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INCHI for #<Metabolite:0x00007fa4e8ef5620>
InChI=1S/C5H12OS/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3
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Synonyms
ValueSource
3-Mercapto-1-pentanolChEBI
3-Mercaptopentan-1-olChEBI
3-Sulfanyl-1-pentanolChEBI
3-Sulphanyl-1-pentanolGenerator
3-Sulphanylpentan-1-olGenerator
Molecular FormulaC5H12OS
Average Mass120.21
Monoisotopic Mass120.06088618
IUPAC Name3-sulfanylpentan-1-ol
Traditional Name3-sulfanylpentan-1-ol
CAS Registry NumberNot Available
SMILES
CCC(S)CCO
InChI Identifier
InChI=1S/C5H12OS/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3
InChI KeyPRJACVDGNSZBLE-UHFFFAOYSA-N