Showing metabocard for L-Threo-2-pentulose (MMDBc0029509)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:25:13 UTC
Update Date2022-08-31 13:37:21 UTC
Metabolite IDMMDBc0029509
Metabolite Identification
Common NameL-Threo-2-pentulose
DescriptionL-Threo-2-pentulose, also called L-xylulose, is a ketopentose - a monosaccharide containing five carbon atoms, and including a ketone functional group. It has chemical formula C5H10O5. In nature it occurs in the L- and D- isomers. (Wikipedia )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be05211f0>


  Mrv1652305231919572D          

 10  9  0  0  1  0            999 V2000
    9.6225   -6.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425   -6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134   -5.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -6.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1935   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -6.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4843   -5.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -7.6854    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  3  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be05211f0>

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3D SDF for #<Metabolite:0x0000560be05211f0>

  Mrv1652305231919572D          

 10  9  0  0  1  0            999 V2000
    9.6225   -6.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425   -6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134   -5.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -6.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1935   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -6.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4843   -5.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -7.6854    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  3  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029509

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1

> <INCHI_KEY>
ZAQJHHRNXZUBTE-WVZVXSGGSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.504179169097814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-1,3,4,5-tetrahydroxypentan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.63669695

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.995534588386644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.569923731220491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797457089641277

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
31.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylulose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be05211f0>
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PDB for #<Metabolite:0x0000560be05211f0>
HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      17.962 -12.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.306 -12.086   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.638 -12.064   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.638 -10.524   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.295 -12.828   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.295 -14.368   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.971 -12.042   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.971 -10.502   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.627 -12.806   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.627 -14.346   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x0000560be05211f0>
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SMILES for #<Metabolite:0x0000560be05211f0>
OC[C@H](O)[C@@H](O)C(=O)CO
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INCHI for #<Metabolite:0x0000560be05211f0>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1
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Synonyms
ValueSource
L-LyxuloseChEBI
L-Threo-pent-2-uloseChEBI
L-Threo-pentuloseChEBI
L-XulChEBI
L-XyluloseHMDB
Molecular FormulaC5H10O5
Average Mass150.1299
Monoisotopic Mass150.05282343
IUPAC Name(3R,4S)-1,3,4,5-tetrahydroxypentan-2-one
Traditional Namexylulose
CAS Registry Number527-50-4
SMILES
OC[C@H](O)[C@@H](O)C(=O)CO
InChI Identifier
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1
InChI KeyZAQJHHRNXZUBTE-WVZVXSGGSA-N