Np mrd loader

Showing NP-Card for Pyridoxine hydrochloride (NP0337683)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:55:20 UTC
Updated at2024-09-11 11:55:21 UTC
NP-MRD IDNP0337683
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyridoxine hydrochloride
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337683 (Pyridoxine hydrochloride)


  Mrv0541 02241218152D          

 13 12  0  0  0  0            999 V2000
    1.2827    0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1247    0.0000 Cl  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for NP0337683 (Pyridoxine hydrochloride)

Download
3D SDF for NP0337683 (Pyridoxine hydrochloride)

  Mrv0541 02241218152D          

 13 12  0  0  0  0            999 V2000
    1.2827    0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1247    0.0000 Cl  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.CC1=C(O)C(CO)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H

> <INCHI_KEY>
ZUFQODAHGAHPFQ-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO3

> <MOLECULAR_WEIGHT>
205.639

> <EXACT_MASS>
205.050570962

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.109361505021667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride

> <JCHEM_LOGP>
-0.9513212983333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.533140285427315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803

> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129

> <JCHEM_POLAR_SURFACE_AREA>
73.58

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337683 (Pyridoxine hydrochloride)
Download
PDB for NP0337683 (Pyridoxine hydrochloride)
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  O   UNK     0       2.394   0.225   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.197  -0.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.150   0.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.150   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.469   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.197   3.966   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.496  -2.020   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.496  -0.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.694   0.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.041  -0.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.496   2.469   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.694   1.721   0.000  0.00  0.00           N+0
HETATM   13 Cl   UNK     0       4.041  -3.966   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for NP0337683 (Pyridoxine hydrochloride)
Download
SMILES for NP0337683 (Pyridoxine hydrochloride)
Cl.CC1=C(O)C(CO)=C(CO)C=N1
Download
INCHI for NP0337683 (Pyridoxine hydrochloride)
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
Download
View in JSmol
Synonyms
ValueSource
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochlorideChEBI
3-Hydroxy-4,5-dimethylol-alpha-picoline hydrochlorideChEBI
5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochlorideChEBI
Pyridoxol hydrochlorideChEBI
Vitamin b6 hydrochlorideChEBI
Hexa-betalinKegg
3-Hydroxy-4,5-dimethylol-a-picoline hydrochlorideGenerator
3-Hydroxy-4,5-dimethylol-α-picoline hydrochlorideGenerator
PyridoxineMeSH
RodexMeSH
PyridoxinMeSH
PyridoxolMeSH
Chemical FormulaC8H12ClNO3
Average Mass205.6390 Da
Monoisotopic Mass205.05057 Da
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
Traditional Namepyridoxine hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.CC1=C(O)C(CO)=C(CO)C=N1
InChI Identifier
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
InChI KeyZUFQODAHGAHPFQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyridoxines  
Direct ParentPyridoxines  
Alternative Parents
Substituents
  • Pyridoxine
    • 

  • Hydroxypyridine
    • 

  • Methylpyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrochloride
    • 

  • Aromatic alcohol
    • 

  • Organic nitrogen compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-0.95ChemAxon
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.11 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT000151  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000575  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyridoxine  
METLIN IDNot Available
PubChem Compound6019  
PDB IDNot Available
ChEBI ID30961  
Good Scents IDNot Available
References
General ReferencesNot Available