Showing metabocard for beta-L-arabinofuranose (MMDBc0054365)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:09:09 UTC
Update Date2024-10-13 09:19:38 UTC
Metabolite IDMMDBc0054365
Metabolite Identification
Common Namebeta-L-arabinofuranose
Descriptionbeta-Arabinose, also known as β-arabinose, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. beta-Arabinose is an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-arabinose is considered to be a very soluble (in water) and a very weak acidic compound. Beta-arabinose can be found in feces. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Beta-arabinose is classified as a member of the pentoses.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fab1d1d8c18>


  Mrv0541 02231216482D          

 10 10  0  0  1  0            999 V2000
   -1.8897   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1754    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6275    0.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -0.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0729   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7220   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fab1d1d8c18>

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3D SDF for #<Metabolite:0x00007fab1d1d8c18>

  Mrv0541 02231216482D          

 10 10  0  0  1  0            999 V2000
   -1.8897   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1754    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6275    0.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -0.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0729   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7220   -1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054365

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1

> <INCHI_KEY>
HMFHBZSHGGEWLO-KLVWXMOXSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.529920369769698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899514700313038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30569577774193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811390578102284

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.960899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-arabinofuranose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fab1d1d8c18>
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PDB for #<Metabolite:0x00007fab1d1d8c18>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.527  -0.388   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.383   0.643   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.918   0.167   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.327   1.072   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.573   0.167   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.038   0.643   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.097  -1.298   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.003  -2.544   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.443  -1.298   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.348  -2.544   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   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:0x00007fab1d1d8c18>
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SMILES for #<Metabolite:0x00007fab1d1d8c18>
OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
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INCHI for #<Metabolite:0x00007fab1d1d8c18>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1
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Synonyms
ValueSource
b-ArabinoseGenerator
Β-arabinoseGenerator
b-L-ArabinoseHMDB
Β-L-arabinoseHMDB
Molecular FormulaC5H10O5
Average Mass150.1299
Monoisotopic Mass150.05282343
IUPAC Name(2S,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
Traditional Nameβ-L-arabinofuranose
CAS Registry NumberNot Available
SMILES
OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1
InChI KeyHMFHBZSHGGEWLO-KLVWXMOXSA-N