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Showing NP-Card for a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid (NP0337674)

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Record Information
Version2.0
Created at2024-09-11 11:52:56 UTC
Updated at2024-09-11 11:52:56 UTC
NP-MRD IDNP0337674
Secondary Accession NumbersNone
Natural Product Identification
Common Namea-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid
Description Based on a literature review very few articles have been published on a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)


  Mrv2104 05262314252D          

 24 25  0  0  0  0            999 V2000
   -2.9465   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -0.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -4.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  6  2  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
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

Download
3D SDF for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

  Mrv2104 05262314252D          

 24 25  0  0  0  0            999 V2000
   -2.9465   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -0.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -4.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  6  2  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
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC(C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)

> <INCHI_KEY>
LLVVMXFNKAHVEZ-UHFFFAOYNA-N

> <FORMULA>
C12H16O12

> <MOLECULAR_WEIGHT>
352.248

> <EXACT_MASS>
352.064175955

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.201617484947242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <JCHEM_LOGP>
-3.3238970259999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3914011585710386

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.683225838547249

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454487492428283

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
68.4325

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)
Download
PDB for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -5.500  -8.628   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.167  -7.858   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.833  -8.628   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.166  -0.928   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.502  -0.928   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.168  -1.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.168  -3.238   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.502  -4.008   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.833  -5.548   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.167  -6.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.500  -5.548   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.500  -4.008   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.834  -3.238   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.836  -6.318   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.502  -5.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.168  -6.318   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.168  -7.858   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.499  -6.318   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.166  -5.548   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.166  -4.008   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.499  -3.238   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.833  -4.008   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.167  -3.238   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.167  -1.698   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2                                                            
CONECT    4    6                                                            
CONECT    5    6                                                            
CONECT    6    4    5    7                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7   15                                                       
CONECT    9   10   22                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    8   14   16                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   16   18   20                                                  
CONECT   20    7   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    9   21   23                                                  
CONECT   23   12   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)
Download
SMILES for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)
OC1OC(C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O)C(O)=O
Download
INCHI for NP0337674 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)
InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)
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View in JSmol
Synonyms
ValueSource
a-L-Threo-4-hex-4-enopyranuronosyl-D-galacturonateGenerator
Chemical FormulaC12H16O12
Average Mass352.2480 Da
Monoisotopic Mass352.06418 Da
IUPAC Name2-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Traditional Name6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1OC(C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)
InChI KeyLLVVMXFNKAHVEZ-UHFFFAOYNA-N
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-3.3ChemAxon
pKa (Strongest Acidic)2.68ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.43 m³·mol⁻¹ChemAxon
Polarizability30.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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