Showing metabocard for dehydro-D-arabinono-1,4-lactone (MMDBc0032944)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:28:20 UTC
Update Date2022-08-31 21:48:52 UTC
Metabolite IDMMDBc0032944
Metabolite Identification
Common Namedehydro-D-arabinono-1,4-lactone
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92507cbea8>


  Mrv0541 02241222092D          

 10 10  0  0  1  0            999 V2000
    4.7008  -11.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9658  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943  -13.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432  -11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875  -13.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249  -11.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174  -11.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059  -12.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  6  1  0  0  0  0
  1  9  1  1  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92507cbea8>

Download
3D SDF for #<Metabolite:0x00007f92507cbea8>

  Mrv0541 02241222092D          

 10 10  0  0  1  0            999 V2000
    4.7008  -11.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9658  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943  -13.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432  -11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875  -13.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249  -11.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174  -11.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059  -12.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  6  1  0  0  0  0
  1  9  1  1  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032944

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1

> <INCHI_KEY>
ZZZCUOFIHGPKAK-UWTATZPHSA-N

> <FORMULA>
C5H6O5

> <MOLECULAR_WEIGHT>
146.0981

> <EXACT_MASS>
146.021523302

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.156867187605773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.2832239336666666

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.216438546152538

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429998328105595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0087905384401648

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
31.069599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3,4-dihydroxy-5-(hydroxymethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f92507cbea8>
Download
PDB for #<Metabolite:0x00007f92507cbea8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.775 -22.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.269 -23.829   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.034 -21.478   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.824 -23.829   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.389 -25.089   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.281 -22.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.737 -25.082   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.366 -21.292   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.312 -21.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.171 -22.927   0.000  0.00  0.00           O+0
CONECT    1    3    9    2                                                  
CONECT    2    4    5    1                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7    6                                                  
CONECT    5    2                                                            
CONECT    6    3    8    4                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for #<Metabolite:0x00007f92507cbea8>
Download
SMILES for #<Metabolite:0x00007f92507cbea8>
OC[C@H]1OC(=O)C(O)=C1O
Download
INCHI for #<Metabolite:0x00007f92507cbea8>
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1
Download
Synonyms
ValueSource
(5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-oneChEBI
D-Erythroascorbic acidChEBI
D-Glycero-2-pentenono-L,4-lactoneChEBI
D-ErythroascorbateGenerator
D-erythro-Ascorbic acidChEBI
D-erythro-AscorbateGenerator
Molecular FormulaC5H6O5
Average Mass146.0981
Monoisotopic Mass146.021523302
IUPAC Name(5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-one
Traditional Name(5R)-3,4-dihydroxy-5-(hydroxymethyl)-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
OC[C@H]1OC(=O)C(O)=C1O
InChI Identifier
InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1
InChI KeyZZZCUOFIHGPKAK-UWTATZPHSA-N