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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
Description1-Deoxy-L-glycero-tetrulose 4-phosphate belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Based on a literature review very few articles have been published on 1-deoxy-L-glycero-tetrulose 4-phosphate.
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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Synonyms
ValueSource
1-Deoxy-L-glycero-tetrulose 4-phosphoric acidGenerator
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
DescriptionThis compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphoric acids and derivatives  
Sub ClassPhosphate esters  
Direct ParentMonoalkyl phosphates  
Alternative Parents
Substituents
  • Monoalkyl phosphate
    • 

  • Monosaccharide
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
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 References