Showing metabocard for L-rhamnulofuranose (MMDBc0032132)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:03:42 UTC
Update Date2022-08-31 18:30:46 UTC
Metabolite IDMMDBc0032132
Metabolite Identification
Common NameL-rhamnulofuranose
DescriptionL-rhamnulose kinase (gene name: rhaB) is an enzyme that catalyses the chemical reaction L-rhamnulofuranose + ATP <=> L-rhamnulose 1-phosphate + ADP + H+ in E. coli (BioCyc).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9b6c280>


  Mrv0541 03281500442D          

 11 11  0  0  0  0            999 V2000
   -1.0602    0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 11  1  0  0  0  0
  5 10  1  0  0  0  0
  4  8  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9b6c280>

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3D SDF for #<Metabolite:0x00005645c9b6c280>

  Mrv0541 03281500442D          

 11 11  0  0  0  0            999 V2000
   -1.0602    0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 11  1  0  0  0  0
  5 10  1  0  0  0  0
  4  8  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032132

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(O)(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3

> <INCHI_KEY>
CJJCPDZKQKUXSS-UHFFFAOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.421866374225411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.7110893513333336

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770991544955194

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.286541504697956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4509112110442075

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.817099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9b6c280>
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PDB for #<Metabolite:0x00005645c9b6c280>
HEADER    PROTEIN                                 28-MAR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-MAR-15         0                                  
HETATM    1  O   UNK     0      -1.979   1.419   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.225   0.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.749  -0.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.209  -0.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.733   0.514   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.654  -2.196   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.689   0.990   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.304  -2.196   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.340   1.537   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.876  -0.314   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.145   1.585   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    3    1    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    1    9   10                                             
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    5   11                                                       
CONECT   10    5                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00005645c9b6c280>
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SMILES for #<Metabolite:0x00005645c9b6c280>
CC1OC(O)(CO)C(O)C1O
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INCHI for #<Metabolite:0x00005645c9b6c280>
InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3
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SynonymsNot Available
Molecular FormulaC6H12O5
Average Mass164.157
Monoisotopic Mass164.068473486
IUPAC Name2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol
Traditional Name2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol
CAS Registry NumberNot Available
SMILES
CC1OC(O)(CO)C(O)C1O
InChI Identifier
InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3
InChI KeyCJJCPDZKQKUXSS-UHFFFAOYSA-N