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Showing NP-Card for 2-O-Methyl-L-fucose (NP0337355)

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Record Information
Version2.0
Created at2024-09-11 10:28:44 UTC
Updated at2024-09-11 10:28:44 UTC
NP-MRD IDNP0337355
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-O-Methyl-L-fucose
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337355 (2-O-Methyl-L-fucose)


  Mrv2104 05262313012D          

 12 12  0  0  0  0            999 V2000
   -2.7838   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -1.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -3.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -4.0903    0.0000 C   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
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0337355 (2-O-Methyl-L-fucose)

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3D SDF for NP0337355 (2-O-Methyl-L-fucose)

  Mrv2104 05262313012D          

 12 12  0  0  0  0            999 V2000
   -2.7838   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -1.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -3.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -4.0903    0.0000 C   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
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)OC(C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3

> <INCHI_KEY>
YLAMTMNJXPWCQN-UHFFFAOYNA-N

> <FORMULA>
C7H14O5

> <MOLECULAR_WEIGHT>
178.184

> <EXACT_MASS>
178.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.34758074903231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-6-methyloxane-2,4,5-triol

> <JCHEM_LOGP>
-1.2425027476666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836801300230196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33113857942571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612384333073441

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-O-methyl fucose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337355 (2-O-Methyl-L-fucose)
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PDB for NP0337355 (2-O-Methyl-L-fucose)
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  C   UNK     0      -5.196  -0.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.196  -2.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.863  -3.015   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.529  -2.245   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -6.530  -3.015   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.530  -4.555   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.864  -5.325   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.529  -5.325   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.863  -4.555   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.196  -5.325   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.196  -6.865   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.863  -7.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0337355 (2-O-Methyl-L-fucose)
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SMILES for NP0337355 (2-O-Methyl-L-fucose)
COC1C(O)OC(C)C(O)C1O
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INCHI for NP0337355 (2-O-Methyl-L-fucose)
InChI=1/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14O5
Average Mass178.1840 Da
Monoisotopic Mass178.08412 Da
IUPAC Name3-methoxy-6-methyloxane-2,4,5-triol
Traditional Name2-O-methyl fucose
CAS Registry NumberNot Available
SMILES
COC1C(O)OC(C)C(O)C1O
InChI Identifier
InChI=1/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3
InChI KeyYLAMTMNJXPWCQN-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-1.2ChemAxon
pKa (Strongest Acidic)11.33ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.13 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available