Showing metabocard for L-xylono-1,4-lactone (MMDBc0033165)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:20 UTC
Update Date2022-08-31 22:26:54 UTC
Metabolite IDMMDBc0033165
Metabolite Identification
Common NameL-xylono-1,4-lactone
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed14220d68>


  Mrv0541 02241222392D          

 10 10  0  0  1  0            999 V2000
    4.4476   -4.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1155   -3.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -4.8143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7825   -4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -4.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5673   -3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -5.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -5.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -2.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  1  9  1  6  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fed14220d68>

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3D SDF for #<Metabolite:0x00007fed14220d68>

  Mrv0541 02241222392D          

 10 10  0  0  1  0            999 V2000
    4.4476   -4.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1155   -3.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -4.8143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7825   -4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -4.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5673   -3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -5.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -5.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -2.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  1  9  1  6  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033165

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1

> <INCHI_KEY>
CUOKHACJLGPRHD-NUNKFHFFSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.784249751374606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.114938244

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66228265576019

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.633837675631321

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9894265691123385

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
28.8163

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-xylono-1,4-lactone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed14220d68>
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PDB for #<Metabolite:0x00007fed14220d68>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.302  -7.522   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.549  -6.618   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.777  -8.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.794  -7.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.317  -8.988   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.259  -7.049   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.221 -10.235   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.870 -10.232   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.838  -7.044   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.519  -5.538   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    5    6                                                  
CONECT    5    3    4    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    3                                                            
CONECT    9    1   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fed14220d68>
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SMILES for #<Metabolite:0x00007fed14220d68>
OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007fed14220d68>
InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1
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SynonymsNot Available
Molecular FormulaC5H8O5
Average Mass148.114
Monoisotopic Mass148.037173366
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
Traditional NameL-xylono-1,4-lactone
CAS Registry NumberNot Available
SMILES
OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1
InChI KeyCUOKHACJLGPRHD-NUNKFHFFSA-N