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Showing NP-Card for 2-carboxy-L-xylonolactone (NP0339802)

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Record Information
Version2.0
Created at2024-09-11 23:37:38 UTC
Updated at2024-09-11 23:37:38 UTC
NP-MRD IDNP0339802
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-carboxy-L-xylonolactone
Description 2-carboxy-L-xylonolactone was first documented in 2011 (PMID: 21846329). Based on a literature review very few articles have been published on 2-carboxy-L-xylonolactone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339802 (2-carboxy-L-xylonolactone)


  Mrv2104 05272302092D          

 13 13  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   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
    0.1553   -0.1553    0.0000 O   0  0  0  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
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
M  CHG  1  11  -1
M  END
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3D MOL for NP0339802 (2-carboxy-L-xylonolactone)

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3D SDF for NP0339802 (2-carboxy-L-xylonolactone)

  Mrv2104 05272302092D          

 13 13  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   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
    0.1553   -0.1553    0.0000 O   0  0  0  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
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
NP0339802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(=O)C(O)(C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1

> <INCHI_KEY>
ZNJUNWARRIXWAA-UHFFFAOYNA-M

> <FORMULA>
C6H7O7

> <MOLECULAR_WEIGHT>
191.116

> <EXACT_MASS>
191.019726145

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.122569180696695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate

> <JCHEM_LOGP>
-2.256618569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.594625207769056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8602501209550484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.990114405468012

> <JCHEM_POLAR_SURFACE_AREA>
127.12000000000002

> <JCHEM_REFRACTIVITY>
45.8529

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339802 (2-carboxy-L-xylonolactone)
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PDB for NP0339802 (2-carboxy-L-xylonolactone)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.029   3.224   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.614   4.689   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.597   2.904   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13    3                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0339802 (2-carboxy-L-xylonolactone)
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SMILES for NP0339802 (2-carboxy-L-xylonolactone)
OCC1OC(=O)C(O)(C1O)C([O-])=O
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INCHI for NP0339802 (2-carboxy-L-xylonolactone)
InChI=1/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1
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SynonymsNot Available
Chemical FormulaC6H7O7
Average Mass191.1160 Da
Monoisotopic Mass191.01973 Da
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
Traditional Name3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
CAS Registry NumberNot Available
SMILES
OCC1OC(=O)C(O)(C1O)C([O-])=O
InChI Identifier
InChI=1/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1
InChI KeyZNJUNWARRIXWAA-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ChemAxon
pKa (Strongest Acidic)2.86ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area127.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.85 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Parsons HT, Yasmin T, Fry SC: Alternative pathways of dehydroascorbic acid degradation in vitro and in plant cell cultures: novel insights into vitamin C catabolism. Biochem J. 2011 Dec 15;440(3):375-83. doi: 10.1042/BJ20110939. [PubMed:21846329  ]