Showing metabocard for D-Mannonate (MMDBc0029790)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:41:46 UTC
Update Date2024-04-30 19:41:59 UTC
Metabolite IDMMDBc0029790
Metabolite Identification
Common NameD-Mannonate
DescriptionD-mannonate is a member of the chemical class known as Sugar Acids and Derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group. .D-mannonate is involved in D-glucuronate metabolism. D-glucuronate is converted to D-mannonate with concomitant oxidation of NADH to NAD(+). (PMID 15358357 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922b4f5a50>

 
  Mrv0541 05141213382D          
 
 13 12  0  0  1  0            999 V2000
    9.3227   -9.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517   -9.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4662   -9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1806   -9.6527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8952   -9.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6096   -9.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241   -9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662   -8.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806  -10.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517  -10.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8952   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6096  -10.4777    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
  7 13  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f922b4f5a50>

HMDB0242119
     RDKit          3D
D-Mannonic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
    1.4994    0.2385    2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.4077    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.3008    1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.7051   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6938    0.8316   -1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.4393   -0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5583   -1.6069   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.7542    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0568   -1.8133   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.3544    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9885    1.4500    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.1074    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    0.8901    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    0.5678    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    1.6676   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -0.0891   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.2230   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -2.0436    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -1.0981    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.3856   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.6417   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.5683    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -1.0100    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.3629    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.3097   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  1
  5 16  1  0
  6 17  1  6
  7 18  1  0
  8 19  1  1
  9 20  1  0
 10 21  1  6
 11 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f922b4f5a50>

 
  Mrv0541 05141213382D          
 
 13 12  0  0  1  0            999 V2000
    9.3227   -9.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517   -9.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4662   -9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1806   -9.6527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8952   -9.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6096   -9.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241   -9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662   -8.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806  -10.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517  -10.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8952   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6096  -10.4777    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029790

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
RGHNJXZEOKUKBD-MBMOQRBOSA-N

> <FORMULA>
C6H12O7

> <MOLECULAR_WEIGHT>
196.1553

> <EXACT_MASS>
196.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.14397169483449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.271

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-mannonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922b4f5a50>

HMDB0242119
     RDKit          3D
D-Mannonic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
    1.4994    0.2385    2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.4077    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.3008    1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.7051   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6938    0.8316   -1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.4393   -0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5583   -1.6069   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.7542    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0568   -1.8133   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.3544    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9885    1.4500    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.1074    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    0.8901    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    0.5678    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    1.6676   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -0.0891   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.2230   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -2.0436    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -1.0981    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.3856   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.6417   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.5683    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -1.0100    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.3629    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.3097   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  1
  5 16  1  0
  6 17  1  6
  7 18  1  0
  8 19  1  1
  9 20  1  0
 10 21  1  6
 11 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for #<Metabolite:0x00007f922b4f5a50>

HEADER    PROTEIN                                 14-MAY-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-12         0                                  
HETATM    1  O   UNK     0      17.402 -18.018   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.736 -17.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.070 -18.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.404 -17.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.737 -18.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.071 -17.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.405 -18.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.738 -17.248   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.404 -15.708   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.737 -19.558   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.070 -19.558   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.071 -15.709   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      25.405 -19.558   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x00007f922b4f5a50>

COMPND    HMDB0242119
HETATM    1  O1  UNL     1       1.499   0.238   2.075  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.218   0.408   1.054  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.582   0.301   1.236  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.617   0.705  -0.267  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.694   0.832  -1.178  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.787  -0.439  -0.787  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.558  -1.607  -0.832  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.433  -0.754   0.012  1.00  0.00           C  
HETATM    9  O5  UNL     1      -1.057  -1.813  -0.702  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.467   0.354   0.010  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.988   1.450   0.686  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.769  -0.107   0.629  1.00  0.00           C  
HETATM   13  O7  UNL     1      -3.714   0.890   0.571  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.233   0.568   0.505  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.113   1.668  -0.267  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.090  -0.089  -1.216  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.476  -0.223  -1.828  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.605  -2.044   0.064  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.205  -1.098   1.041  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.347  -1.386  -1.560  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.636   0.642  -1.049  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.473   1.568   1.548  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.158  -1.010   0.109  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.566  -0.363   1.704  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.661   1.310  -0.336  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7    8   17
CONECT    7   18
CONECT    8    9   10   19
CONECT    9   20
CONECT   10   11   12   21
CONECT   11   22
CONECT   12   13   23   24
CONECT   13   25
END
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SMILES for #<Metabolite:0x00007f922b4f5a50>

OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
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INCHI for #<Metabolite:0x00007f922b4f5a50>

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
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Synonyms
ValueSource
D-MannonateChEBI
MannonateHMDB
D-Mannonic acidGenerator
Molecular FormulaC6H12O7
Average Mass196.1553
Monoisotopic Mass196.058302738
IUPAC Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Traditional NameD-mannonic acid
CAS Registry NumberNot Available
SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
InChI KeyRGHNJXZEOKUKBD-MBMOQRBOSA-N