Showing metabocard for (S)-Propane-1,2-diol (MMDBc0000254)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:41:29 UTC
Update Date2022-08-31 00:16:11 UTC
Metabolite IDMMDBc0000254
Metabolite Identification
Common Name(S)-Propane-1,2-diol
Description(S)-Propane-1,2-diol, also known as (S)-1,2-propanediol or (S)-propylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. (S)-Propane-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). (S)-Propane-1,2-diol has been detected, but not quantified in, several different foods, such as common buckwheats, mustard spinach, sugar apples, black crowberries, and bayberries. This could make (S)-propane-1,2-diol a potential biomarker for the consumption of these foods. (S)-Propane-1,2-diol is a clear, colourless, viscous organic solvent and diluent used in pharmaceutical preparations.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d440f560>


  Mrv1652303262021412D          

  5  4  0  0  1  0            999 V2000
    1.0717    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2d440f560>

HMDB0006213
     RDKit          3D
(S)-Propane-1,2-diol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.1710    0.7684    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -0.3194   -0.3542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8426   -1.5362   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.2420    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    0.9357    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.7219    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.4393    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.8697   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.1780   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -1.9735   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -0.1991    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.1491    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.8624   -0.6816 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
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007fe2d440f560>


  Mrv1652303262021412D          

  5  4  0  0  1  0            999 V2000
    1.0717    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000254

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
DNIAPMSPPWPWGF-VKHMYHEASA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240779765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-1,2-propanediol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fe2d440f560>

HMDB0006213
     RDKit          3D
(S)-Propane-1,2-diol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.1710    0.7684    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -0.3194   -0.3542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8426   -1.5362   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.2420    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    0.9357    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.7219    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.4393    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.8697   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.1780   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -1.9735   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -0.1991    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.1491    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.8624   -0.6816 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
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for #<Metabolite:0x00007fe2d440f560>

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.667  -1.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.667   1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.001   0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007fe2d440f560>

COMPND    HMDB0006213
HETATM    1  C1  UNL     1      -1.171   0.768   0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.244  -0.319  -0.354  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.843  -1.536  -0.019  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.085  -0.242   0.383  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.754   0.936   0.110  1.00  0.00           O  
HETATM    6  H1  UNL     1      -0.642   1.722   0.239  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.457   0.439   1.204  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.038   0.870  -0.501  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.112  -0.178  -1.430  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.191  -1.973  -0.854  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.809  -0.199   1.476  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.683  -1.149   0.257  1.00  0.00           H  
HETATM   13  H8  UNL     1       2.366   0.862  -0.682  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for #<Metabolite:0x00007fe2d440f560>

C[C@H](O)CO
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INCHI for #<Metabolite:0x00007fe2d440f560>

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
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Synonyms
ValueSource
(S)-1,2-PropanediolChEBI
(S)-Propylene glycolChEBI
(2S)-Propane-1,2-diolHMDB
(+)-(S)-1,2-PropanediolHMDB
(+)-1,2-PropanediolHMDB
(2S)-1,2-PropanediolHMDB
(S)-(+)-Propane-1,2-diolHMDB
(S)-(+)-Propylene glycolHMDB
(S)-2-Hydroxy-1-propanolHMDB
(S)-2-HydroxypropanolHMDB
(S)-Propane-1,2-diolHMDB
1,2(S)-PropanediolHMDB
1,2-(RS)-PropanediolHMDB
1,2-DihydroxypropaneHMDB
1,2-PropanediolHMDB
1,2-Propylene glycolHMDB
2,3-PropanediolHMDB
2-HydroxypropanolHMDB
3-Deoxy-sn-glycerolHMDB
Isopropylene glycolHMDB
L-(+)-PropanediolHMDB
L-(+)-Propylene glycolHMDB
L-1,2-PropanediolHMDB
Methylethyl glycolHMDB
Methylethylene glycolHMDB
Monopropylene glycolHMDB
Propylene glycolHMDB
alpha-Propylene glycolHMDB
α-Propylene glycolHMDB
Molecular FormulaC3H8O2
Average Mass76.0944
Monoisotopic Mass76.0524295
IUPAC Name(2S)-propane-1,2-diol
Traditional Name(S)-1,2-propanediol
CAS Registry Number4254-15-3
SMILES
C[C@H](O)CO
InChI Identifier
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
InChI KeyDNIAPMSPPWPWGF-VKHMYHEASA-N