Showing metabocard for (2R,4S)-2-Methyl-2,4-dihydroxydihydrofuran-3-one (MMDBc0031521)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:37:33 UTC
Update Date2022-08-31 18:11:47 UTC
Metabolite IDMMDBc0031521
Metabolite Identification
Common Name(2R,4S)-2-Methyl-2,4-dihydroxydihydrofuran-3-one
Description(2r,4s)-2-methyl-2,4-dihydroxydihydrofuran-3-one belongs to the class of Furanones. These are compounds containing a furan ring bearin a ketone group. (inferred from compound structure)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560bdfcda9d8>


  Mrv0541 10101207432D          

  9  9  0  0  1  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  1  0  0  0
  2  9  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560bdfcda9d8>

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3D SDF for #<Metabolite:0x0000560bdfcda9d8>

  Mrv0541 10101207432D          

  9  9  0  0  1  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  1  0  0  0
  2  9  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031521

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@]1(O)OC[C@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1

> <INCHI_KEY>
CCVJVKWZZMMBHB-UCORVYFPSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.80685865071149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2,4-dihydroxy-2-methyloxolan-3-one

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-0.6564412163333334

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.531488479118718

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.459864854605524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.90792514547148

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
28.328599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2,4-dihydroxy-2-methyloxolan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560bdfcda9d8>
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PDB for #<Metabolite:0x0000560bdfcda9d8>
HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7    9                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x0000560bdfcda9d8>
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SMILES for #<Metabolite:0x0000560bdfcda9d8>
C[C@]1(O)OC[C@H](O)C1=O
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INCHI for #<Metabolite:0x0000560bdfcda9d8>
InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1
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SynonymsNot Available
Molecular FormulaC5H8O4
Average Mass132.1146
Monoisotopic Mass132.042258744
IUPAC Name(2S,4S)-2,4-dihydroxy-2-methyloxolan-3-one
Traditional Name(2S,4S)-2,4-dihydroxy-2-methyloxolan-3-one
CAS Registry Number869748-29-8
SMILES
C[C@]1(O)OC[C@H](O)C1=O
InChI Identifier
InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1
InChI KeyCCVJVKWZZMMBHB-UCORVYFPSA-N