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Showing NP-Card for 1-deoxy-L-glycero-tetrulose 4-phosphate (NP0338679)

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Record Information
Version2.0
Created at2024-09-11 16:56:26 UTC
Updated at2024-09-11 16:56:26 UTC
NP-MRD IDNP0338679
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-deoxy-L-glycero-tetrulose 4-phosphate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)


  Mrv2104 05262319282D          

 11 10  0  0  0  0            999 V2000
    9.6785   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -3.6947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -4.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)

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3D SDF for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)

  Mrv2104 05262319282D          

 11 10  0  0  0  0            999 V2000
    9.6785   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -3.6947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -4.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)

> <INCHI_KEY>
OKYHYXLCTGGOLM-UHFFFAOYNA-N

> <FORMULA>
C4H9O6P

> <MOLECULAR_WEIGHT>
184.084

> <EXACT_MASS>
184.013675008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.582994465889737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-3-oxobutoxy)phosphonic acid

> <JCHEM_LOGP>
-1.3126799933333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.415057530602185

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3888868542753816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8471984716807284

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
34.8075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxobutyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)
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PDB for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)
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      18.067  -6.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.403  -7.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.738  -7.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.067  -5.361   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.737  -6.899   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      19.403  -9.204   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.073  -7.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.407  -5.357   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.741  -7.667   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      23.407  -6.897   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      23.806  -8.384   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    2                                                            
CONECT    7    5   10                                                       
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    7    8    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)
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SMILES for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)
CC(=O)C(O)COP(O)(O)=O
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INCHI for NP0338679 (1-deoxy-L-glycero-tetrulose 4-phosphate)
InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)
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SynonymsNot Available
Chemical FormulaC4H9O6P
Average Mass184.0840 Da
Monoisotopic Mass184.01368 Da
IUPAC Name(2-hydroxy-3-oxobutoxy)phosphonic acid
Traditional Name2-hydroxy-3-oxobutyl phosphate
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)COP(O)(O)=O
InChI Identifier
InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)
InChI KeyOKYHYXLCTGGOLM-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-1.3ChemAxon
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.81 m³·mol⁻¹ChemAxon
Polarizability14.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available