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Showing NP-Card for 3-deoxy-D-manno-octulosonate 8-phosphate (NP0339495)

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Record Information
Version2.0
Created at2024-09-11 22:07:12 UTC
Updated at2024-09-11 22:07:13 UTC
NP-MRD IDNP0339495
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-deoxy-D-manno-octulosonate 8-phosphate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)

 
  Mrv0541 07191208262D          
 
 20 19  0  0  1  0            999 V2000
   16.4840  -12.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7680  -11.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0557  -12.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680  -10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397  -11.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173  -11.8174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913  -11.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -12.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -10.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -11.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9290  -12.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6434  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7868  -12.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -13.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9290  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -10.9725    0.0000 O   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  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  6  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
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3D MOL for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)

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3D SDF for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)
 
  Mrv0541 07191208262D          
 
 20 19  0  0  1  0            999 V2000
   16.4840  -12.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7680  -11.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0557  -12.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680  -10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397  -11.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173  -11.8174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913  -11.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -12.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -10.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -11.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9290  -12.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6434  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7868  -12.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -13.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9290  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -10.9725    0.0000 O   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  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  6  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
RTNBXJBOAIDPME-SHUUEZRQSA-N

> <FORMULA>
C8H15O11P

> <MOLECULAR_WEIGHT>
318.1719

> <EXACT_MASS>
318.035197834

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.4638158476357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-3.159267155666666

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0617402924129666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4800967045224782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2720378133123393

> <JCHEM_POLAR_SURFACE_AREA>
202.04999999999998

> <JCHEM_REFRACTIVITY>
59.1142

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)
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PDB for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)
HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      30.770 -22.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.434 -22.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.104 -22.824   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.434 -20.523   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.768 -22.059   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      25.232 -22.059   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      23.690 -22.046   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.194 -23.594   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.194 -20.517   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.134 -22.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.467 -22.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.801 -22.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.135 -22.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.468 -22.022   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      38.802 -22.792   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.770 -24.370   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      32.134 -20.482   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.467 -24.332   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      36.135 -24.332   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.468 -20.482   0.000  0.00  0.00           O+0
CONECT    1    2   10   16                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1   11   17                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14                                                            
CONECT   16    1                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)
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SMILES for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)
O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
Download
INCHI for NP0339495 (3-deoxy-D-manno-octulosonate 8-phosphate)
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
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View in JSmol
Synonyms
ValueSource
2-Dehydro-3-deoxy-D-octonate 8-phosphateChEBI
2-Dehydro-3-deoxy-D-octonic acid 8-phosphoric acidGenerator
3-Deoxy-D-manno-octulosonic acid 8-phosphoric acidGenerator
Chemical FormulaC8H15O11P
Average Mass318.1719 Da
Monoisotopic Mass318.03520 Da
IUPAC Name(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid
Traditional Name(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid
CAS Registry NumberNot Available
SMILES
O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChI KeyRTNBXJBOAIDPME-SHUUEZRQSA-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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentMonosaccharide phosphates  
Alternative Parents
Substituents
  • Octose monosaccharide
    • 

  • Monosaccharide phosphate
    • 

  • Medium-chain keto acid
    • 

  • Monoalkyl phosphate
    • 

  • Sugar acid
    • 

  • Alpha-keto acid
    • 

  • Alkyl phosphate
    • 

  • Beta-hydroxy ketone
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Keto acid
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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-2.6ALOGPS
logP-3.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.05 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.11 m³·mol⁻¹ChemAxon
Polarizability25.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030421  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC04478  
BioCyc IDKDO-8P  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15942880  
PDB IDNot Available
ChEBI ID18069  
Good Scents IDNot Available
References
General ReferencesNot Available