Showing metabocard for dehydro-L-arabinono-1,4-lactone (MMDBc0055891)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:09:55 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055891
Metabolite Identification
Common Namedehydro-L-arabinono-1,4-lactone
DescriptionBased on a literature review very few articles have been published on dehydro-L-arabinono-1,4-lactone.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be0869470>


  Mrv1652306172222092D          

 11 11  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x0000560be0869470>

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3D SDF for #<Metabolite:0x0000560be0869470>

  Mrv1652306172222092D          

 11 11  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0055891

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CO)OC(=O)C(O)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m0/s1

> <INCHI_KEY>
ZZZCUOFIHGPKAK-REOHCLBHSA-M

> <FORMULA>
C5H5O5

> <MOLECULAR_WEIGHT>
145.091

> <EXACT_MASS>
145.014246841

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.833682925212148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate

> <JCHEM_LOGP>
-1.2832239336666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.213288554786802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429998220634259

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0087905384401648

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
41.6199

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be0869470>
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PDB for #<Metabolite:0x0000560be0869470>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0      -0.312   2.779   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    9   10                                                  
CONECT    6    1                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    2    5                                                       
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x0000560be0869470>
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SMILES for #<Metabolite:0x0000560be0869470>
[H][C@@]1(CO)OC(=O)C(O)=C1[O-]
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INCHI for #<Metabolite:0x0000560be0869470>
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m0/s1
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SynonymsNot Available
Molecular FormulaC5H5O5
Average Mass145.091
Monoisotopic Mass145.014246841
IUPAC Name(2S)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate
Traditional Name(2S)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-3-olate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CO)OC(=O)C(O)=C1[O-]
InChI Identifier
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m0/s1
InChI KeyZZZCUOFIHGPKAK-REOHCLBHSA-M