Showing metabocard for Isopropyl alcohol (MMDBc0000160)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:38:04 UTC
Update Date2024-09-27 17:07:42 UTC
Metabolite IDMMDBc0000160
Metabolite Identification
Common NameIsopropyl alcohol
DescriptionIsopropyl alcohol or 2-propanol is an isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. Small amounts of this alcohol are produced naturally by gut microbial flora. It can be found in Clostridium (PMID: 16346237 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d82ea718>


  Mrv1652303202019002D          

  4  3  0  0  0  0            999 V2000
    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
    1.2375   -0.7145    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
  2  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d82ea718>

HMDB0000863
     RDKit          3D
Isopropyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3264    0.0892   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.5308   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7193   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.4213    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.8325    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.8179    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.2461   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.0622   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.6494   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7309    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7828   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.0103    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  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:0x00007f46d82ea718>


  Mrv1652303202019002D          

  4  3  0  0  0  0            999 V2000
    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
    1.2375   -0.7145    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
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000160

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

> <INCHI_KEY>
KFZMGEQAYNKOFK-UHFFFAOYSA-N

> <FORMULA>
C3H8O

> <MOLECULAR_WEIGHT>
60.095

> <EXACT_MASS>
60.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.1373816572351085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-ol

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.2548059106666668

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.262586277858762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8091447620645766

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.4287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46d82ea718>

HMDB0000863
     RDKit          3D
Isopropyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3264    0.0892   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.5308   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7193   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.4213    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.8325    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.8179    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.2461   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.0622   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.6494   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7309    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7828   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.0103    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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PDB for #<Metabolite:0x00007f46d82ea718>

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   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    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f46d82ea718>

COMPND    HMDB0000863
HETATM    1  C1  UNL     1       1.326   0.089  -0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.102   0.531  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.956  -0.719  -0.242  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.554   1.421   0.718  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.941   0.833   0.507  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.293  -0.818   0.651  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.720  -0.246  -0.982  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.158   1.062  -1.221  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.341  -1.649  -0.237  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.576  -0.731   0.685  1.00  0.00           H  
HETATM   11  H7  UNL     1      -1.604  -0.783  -1.135  1.00  0.00           H  
HETATM   12  H8  UNL     1      -0.990   1.010   1.493  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10   11
CONECT    4   12
END
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SMILES for #<Metabolite:0x00007f46d82ea718>

CC(C)O
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INCHI for #<Metabolite:0x00007f46d82ea718>

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
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Synonyms
ValueSource
1-MethylethanolChEBI
1-Methylethyl alcoholChEBI
2-HydroxypropaneChEBI
2-PropanolChEBI
I-propanolChEBI
I-propylalkoholChEBI
IPAChEBI
IsopropanolChEBI
IsopropylalkoholChEBI
Sec-propanolChEBI
IsoproKegg
2-Propyl alcoholHMDB
AlcojelHMDB
AlkolaveHMDB
AvantinHMDB
AvantineHMDB
HartosolHMDB
LavacoHMDB
PetroholHMDB
TakineocolHMDB
Alcohol, isopropylHMDB
Alcohol, rubbingHMDB
Rubbing alcoholHMDB
2 PropanolHMDB
ISOPROPYL alcoholChEBI
Molecular FormulaC3H8O
Average Mass60.095
Monoisotopic Mass60.057514878
IUPAC Namepropan-2-ol
Traditional Nameisopropyl alcohol
CAS Registry Number67-63-0
SMILES
CC(C)O
InChI Identifier
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI KeyKFZMGEQAYNKOFK-UHFFFAOYSA-N