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Showing NP-Card for 1-Deoxy-L-erythritol (NP0341777)

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Record Information
Version2.0
Created at2024-09-12 10:48:53 UTC
Updated at2024-09-12 10:48:53 UTC
NP-MRD IDNP0341777
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Deoxy-L-erythritol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341777 (1-Deoxy-L-erythritol)


  Mrv1652307301920082D          

  9  8  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
M  END
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3D MOL for NP0341777 (1-Deoxy-L-erythritol)

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3D SDF for NP0341777 (1-Deoxy-L-erythritol)

  Mrv1652307301920082D          

  9  8  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0341777

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3/t3-,4+/m1/s1

> <INCHI_KEY>
YAXKTBLXMTYWDQ-DMTCNVIQSA-N

> <FORMULA>
C4H10O3

> <MOLECULAR_WEIGHT>
106.121

> <EXACT_MASS>
106.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.662291998299292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-butane-1,2,3-triol

> <JCHEM_LOGP>
-1.4224389979999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.060910413712342

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38427309510853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9717943057235576

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
24.934899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-butane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0341777 (1-Deoxy-L-erythritol)
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PDB for NP0341777 (1-Deoxy-L-erythritol)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       0.770  -1.334   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0       3.080   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    4    6    8                                             
CONECT    4    2    3    7    9                                             
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0341777 (1-Deoxy-L-erythritol)
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SMILES for NP0341777 (1-Deoxy-L-erythritol)
[H][C@](C)(O)[C@@]([H])(O)CO
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INCHI for NP0341777 (1-Deoxy-L-erythritol)
InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3/t3-,4+/m1/s1
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SynonymsNot Available
Chemical FormulaC4H10O3
Average Mass106.1210 Da
Monoisotopic Mass106.06299 Da
IUPAC Name(2S,3R)-butane-1,2,3-triol
Traditional Name(2S,3R)-butane-1,2,3-triol
CAS Registry NumberNot Available
SMILES
[H][C@](C)(O)[C@@]([H])(O)CO
InChI Identifier
InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3/t3-,4+/m1/s1
InChI KeyYAXKTBLXMTYWDQ-DMTCNVIQSA-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 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct Parent1,2-diols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.4ChemAxon
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.93 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018953  
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 ReferencesNot Available