Showing metabocard for 2-Propyn-1-ol (MMDBc0033424)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:47:59 UTC
Update Date2022-08-31 22:36:00 UTC
Metabolite IDMMDBc0033424
Metabolite Identification
Common Name2-Propyn-1-ol
Description2-Propyn-1-ol, also known as prop-2-yne-1-ol or 3-propynol, belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon. 2-Propyn-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). A terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f467c21a3d0>


  Mrv1652310101713192D          

  4  3  0  0  0  0            999 V2000
    1.6500   -1.4289    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
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f467c21a3d0>

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3D SDF for #<Metabolite:0x00007f467c21a3d0>

  Mrv1652310101713192D          

  4  3  0  0  0  0            999 V2000
    1.6500   -1.4289    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
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033424

> <DATABASE_NAME>
MIME

> <SMILES>
OCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2

> <INCHI_KEY>
TVDSBUOJIPERQY-UHFFFAOYSA-N

> <FORMULA>
C3H4O

> <MOLECULAR_WEIGHT>
56.0633

> <EXACT_MASS>
56.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.7799188476728505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-yn-1-ol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.29049402266666663

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.649209094621881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.389635942012389

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
15.841499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propargyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f467c21a3d0>
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PDB for #<Metabolite:0x00007f467c21a3d0>
HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       3.080  -2.667   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:0x00007f467c21a3d0>
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SMILES for #<Metabolite:0x00007f467c21a3d0>
OCC#C
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INCHI for #<Metabolite:0x00007f467c21a3d0>
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
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Synonyms
ValueSource
1-Hydroxy-2-propyneChEBI
1-Propyn-3-olChEBI
1-Propyn-3-yl alcoholChEBI
2-PropynolChEBI
2-Propynyl alcoholChEBI
3-Hydroxy-1-propyneChEBI
3-PropynolChEBI
Acetylene carbinolChEBI
AcetylenylcarbinolChEBI
EthynylcarbinolChEBI
EthynylmethanolChEBI
NA 1986ChEBI
Prop-2-in-1-olChEBI
Prop-2-yne-1-olChEBI
Propargyl alcoholChEBI
Propynyl alcoholChEBI
Prop-2-yn-1-olKegg
Propargyl alcohol, sodium saltMeSH
Propargyl alcohol, lithium saltMeSH
Molecular FormulaC3H4O
Average Mass56.0633
Monoisotopic Mass56.02621475
IUPAC Nameprop-2-yn-1-ol
Traditional Namepropargyl alcohol
CAS Registry Number107-19-7
SMILES
OCC#C
InChI Identifier
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
InChI KeyTVDSBUOJIPERQY-UHFFFAOYSA-N