Showing metabocard for D-Tagaturonate (MMDBc0000316)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-28 18:32:23 UTC
Update Date2022-08-31 03:26:43 UTC
Metabolite IDMMDBc0000316
Metabolite Identification
Common NameD-Tagaturonate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c8ed8640>


  Mrv1533005191513222D          

 13 12  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
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3D MOL for #<Metabolite:0x00005645c8ed8640>

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3D SDF for #<Metabolite:0x00005645c8ed8640>

  Mrv1533005191513222D          

 13 12  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
MMDBc0000316

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1

> <INCHI_KEY>
IZSRJDGCGRAUAR-WDCZJNDASA-M

> <FORMULA>
C6H9O7

> <MOLECULAR_WEIGHT>
193.132

> <EXACT_MASS>
193.03537621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.873748132099067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-2.946757354

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.187174008997602

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237703039512069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327640252947691

> <JCHEM_POLAR_SURFACE_AREA>
138.12

> <JCHEM_REFRACTIVITY>
48.2663

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tagaturonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c8ed8640>
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PDB for #<Metabolite:0x00005645c8ed8640>
HEADER    PROTEIN                                 19-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-15         0                                  
HETATM    1  O   UNK     0      -4.668  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       3.334  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00005645c8ed8640>
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SMILES for #<Metabolite:0x00005645c8ed8640>
OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O
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INCHI for #<Metabolite:0x00005645c8ed8640>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1
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Synonyms
ValueSource
D-Tagaturonic acidChEBI
Molecular FormulaC6H9O7
Average Mass193.132
Monoisotopic Mass193.03537621
IUPAC Name(2S,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate
Traditional NameD-tagaturonate
CAS Registry NumberNot Available
SMILES
OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O
InChI Identifier
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1
InChI KeyIZSRJDGCGRAUAR-WDCZJNDASA-M