Np mrd loader

Showing NP-Card for 3-O-alpha-D-Mannopyranosyl-D-galactose (NP0336591)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:59:44 UTC
Updated at2024-09-11 06:59:44 UTC
NP-MRD IDNP0336591
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-alpha-D-Mannopyranosyl-D-galactose
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)


  Mrv2104 05262309312D          

 23 24  0  0  0  0            999 V2000
   -2.9071  -11.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216  -11.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6216  -12.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9071  -12.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1927  -12.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1927  -11.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4782  -12.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071  -13.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361  -12.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506  -11.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -8.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -8.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4782   -9.6889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0657  -10.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2407  -10.4034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -9.6889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9968   -9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718  -11.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -8.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -8.2600    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
  1  6  1  0  0  0  0
  6 20  1  6  0  0  0
  5  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  2 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
Download

3D MOL for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)

Download
3D SDF for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)

  Mrv2104 05262309312D          

 23 24  0  0  0  0            999 V2000
   -2.9071  -11.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216  -11.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6216  -12.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9071  -12.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1927  -12.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1927  -11.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4782  -12.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071  -13.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361  -12.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506  -11.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -8.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -8.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4782   -9.6889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0657  -10.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2407  -10.4034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -9.6889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9968   -9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718  -11.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -8.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -8.2600    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
  1  6  1  0  0  0  0
  6 20  1  6  0  0  0
  5  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  2 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/s2

> <INCHI_KEY>
QIGJYVCQYDKYDW-OIRBJUEPNA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.077597881776057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-4.703374863666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.167512163218603

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.253927342920859

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653395955

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)
Download
PDB for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)
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      -5.427 -20.753   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.760 -21.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.760 -23.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.427 -23.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.093 -23.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.093 -21.523   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.759 -23.833   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.427 -25.373   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.094 -23.833   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.094 -20.753   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.428 -21.523   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.449 -16.752   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.989 -16.752   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.759 -18.086   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.989 -19.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.449 -19.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.321 -18.086   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.861 -18.086   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.321 -20.753   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.759 -20.753   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.299 -18.086   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.759 -15.419   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.299 -15.419   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   20                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20    6   15                                                       
CONECT   21   14                                                            
CONECT   22   13   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

Download
3D PDB for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)
Download
SMILES for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Download
INCHI for NP0336591 (3-O-alpha-D-Mannopyranosyl-D-galactose)
InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O11
Average Mass342.2970 Da
Monoisotopic Mass342.11621 Da
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/s2
InChI KeyQIGJYVCQYDKYDW-OIRBJUEPNA-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-4.7ChemAxon
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.34 m³·mol⁻¹ChemAxon
Polarizability31.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available