Showing metabocard for Propyl alcohol (MMDBc0000155)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:37:52 UTC
Update Date2024-09-28 00:59:10 UTC
Metabolite IDMMDBc0000155
Metabolite Identification
Common NamePropyl alcohol
DescriptionPropyl alcohol, also known as 1-propanol or ethylcarbinol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, propyl alcohol is considered to be a fatty alcohol lipid molecule. There are two isomers of propanol. Propyl alcohol is a drug. Propyl alcohol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propyl alcohol exists in all living species, ranging from bacteria to humans. phosphoadenosine phosphosulfate and propyl alcohol can be converted into adenosine 3',5'-diphosphate and propyl sulfate through its interaction with the enzyme sulfotransferase family cytosolic 2B member 1. In humans, propyl alcohol is involved in the metabolic disorder called the sulfite oxidase deficiency pathway. Propyl alcohol is an alcoholic, fermented, and fusel tasting compound. As a volatile organic compound, it has been identified as a fecal biomarker of Clostridium difficile infection (PMID: 30986230 ). Outside of the human body, propyl alcohol has been detected, but not quantified in, several different foods, such as dills, bayberries, wheats, almonds, and shea tree. This could make propyl alcohol a potential biomarker for the consumption of these foods. Propyl alcohol has been found to be associated with several diseases such as irritable bowel syndrome, crohn's disease, ulcerative colitis, and nonalcoholic fatty liver disease; also propyl alcohol has been linked to the inborn metabolic disorders including celiac disease.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9239439338>


  Mrv1652303202018592D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9239439338>

HMDB0000820
     RDKit          3D
Propyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.9495    0.8106   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.5404    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.5307    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.3369   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    1.1298   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.5123    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    0.7757   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -1.2979   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7348    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.4883    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.3128    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.3879   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9239439338>


  Mrv1652303202018592D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000155

> <DATABASE_NAME>
MIME

> <SMILES>
CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
BDERNNFJNOPAEC-UHFFFAOYSA-N

> <FORMULA>
C3H8O

> <MOLECULAR_WEIGHT>
60.095

> <EXACT_MASS>
60.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.234838991701065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-1-ol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.846621484175344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9910877628217039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.5339

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9239439338>

HMDB0000820
     RDKit          3D
Propyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.9495    0.8106   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.5404    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.5307    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.3369   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    1.1298   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.5123    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    0.7757   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -1.2979   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7348    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.4883    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.3128    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.3879   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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PDB for #<Metabolite:0x00007f9239439338>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f9239439338>

COMPND    HMDB0000820
HETATM    1  C1  UNL     1      -0.949   0.811  -0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.635  -0.540   0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.871  -0.531   0.505  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.475  -0.337  -0.756  1.00  0.00           O  
HETATM    5  H1  UNL     1      -0.077   1.130  -0.977  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.161   1.512   0.456  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.840   0.776  -1.045  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.892  -1.298  -0.525  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.206  -0.735   1.143  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.146  -1.488   0.958  1.00  0.00           H  
HETATM   11  H7  UNL     1       1.145   0.313   1.162  1.00  0.00           H  
HETATM   12  H8  UNL     1       2.124   0.388  -0.756  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4   12
END
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SMILES for #<Metabolite:0x00007f9239439338>

CCCO
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INCHI for #<Metabolite:0x00007f9239439338>

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
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Synonyms
ValueSource
1-HydroxypropaneChEBI
1-PropanolChEBI
Ethyl carbinolChEBI
EthylcarbinolChEBI
N-Propan-1-olChEBI
N-PropanolChEBI
N-Propyl alcoholChEBI
N-PropylalkoholChEBI
OptalChEBI
Osmosol extraChEBI
Propane-1-olChEBI
PropanolChEBI
Propanol-1ChEBI
UN 1274ChEBI
Propan-1-olKegg
1-Propyl alcoholHMDB
HydroxypropaneHMDB
PropanoleHMDB
PropanolenHMDB
Propylan-propyl alcoholHMDB
Propylic alcoholHMDB
1 PropanolHMDB
Alcohol, propylHMDB
N PropanolHMDB
Propyl alcoholChEBI
Molecular FormulaC3H8O
Average Mass60.095
Monoisotopic Mass60.057514878
IUPAC Namepropan-1-ol
Traditional Namepropanol
CAS Registry Number71-23-8
SMILES
CCCO
InChI Identifier
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChI KeyBDERNNFJNOPAEC-UHFFFAOYSA-N