Showing metabocard for L-Fuculose (MMDBc0029782)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:41:26 UTC
Update Date2022-08-31 17:16:54 UTC
Metabolite IDMMDBc0029782
Metabolite Identification
Common NameL-Fuculose
DescriptionL-fuculose is a member of the chemical class known as Hexoses. These are monosaccharides in which the sugar unit is a hexose. Fuculose or 6-deoxy-tagatose is a ketohexose deoxy sugar. (WikiPedia)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be1d12c78>


  Mrv0541 03281500132D          

 11 10  0  0  0  0            999 V2000
   -2.3130    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be1d12c78>

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3D SDF for #<Metabolite:0x0000560be1d12c78>

  Mrv0541 03281500132D          

 11 10  0  0  0  0            999 V2000
   -2.3130    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029782

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)C(O)C(O)C(=O)CO

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

> <INCHI_KEY>
QZNPNKJXABGCRC-UHFFFAOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.36288157307123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5-tetrahydroxyhexan-2-one

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.2201219253333333

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868998423237066

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.471629095473586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0542936306726167

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
36.0181

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fuculose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be1d12c78>
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PDB for #<Metabolite:0x0000560be1d12c78>
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  C   UNK     0      -4.318   1.317   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.651   0.547   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.984   0.547   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.984  -0.993   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.650   1.317   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.650   2.857   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.316   0.547   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.316  -0.993   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.017   1.317   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.017   2.857   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.351   0.547   0.000  0.00  0.00           C+0
CONECT    1    3    2                                                       
CONECT    2    1                                                            
CONECT    3    1    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x0000560be1d12c78>
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SMILES for #<Metabolite:0x0000560be1d12c78>
CC(O)C(O)C(O)C(=O)CO
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INCHI for #<Metabolite:0x0000560be1d12c78>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3
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Synonyms
ValueSource
FuculoseMeSH
Molecular FormulaC6H12O5
Average Mass164.157
Monoisotopic Mass164.068473486
IUPAC Name1,3,4,5-tetrahydroxyhexan-2-one
Traditional Namefuculose
CAS Registry Number2438-80-4
SMILES
CC(O)C(O)C(O)C(=O)CO
InChI Identifier
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3
InChI KeyQZNPNKJXABGCRC-UHFFFAOYSA-N