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Showing NP-Card for Dolichyl phosphate D-mannose (NP0334671)

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Record Information
Version2.0
Created at2024-09-10 19:25:44 UTC
Updated at2024-09-10 19:25:45 UTC
NP-MRD IDNP0334671
Secondary Accession NumbersNone
Natural Product Identification
Common NameDolichyl phosphate D-mannose
DescriptionDolichyl phosphate D-mannose belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Based on a literature review very few articles have been published on Dolichyl phosphate D-mannose.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334671 (Dolichyl phosphate D-mannose)

HMDB00994.mol
  Mrv2104 05252321582D          

 16 16  0  0  0  0            999 V2000
   -0.7136   -0.1512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136   -0.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0014   -1.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -0.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7150   -0.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4300   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.4987    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    0.7837    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  2  8  1  6  0  0  0
  1  9  1  6  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  3 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
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3D MOL for NP0334671 (Dolichyl phosphate D-mannose)

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3D SDF for NP0334671 (Dolichyl phosphate D-mannose)
HMDB00994.mol
  Mrv2104 05252321582D          

 16 16  0  0  0  0            999 V2000
   -0.7136   -0.1512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136   -0.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0014   -1.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -0.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7150   -0.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4300   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.4987    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    0.7837    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  2  8  1  6  0  0  0
  1  9  1  6  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  3 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/s2

> <INCHI_KEY>
HXXFSFRBOHSIMQ-ZYQSHVOVNA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.258838539625106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
-3.056105249333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218893458242332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dolichyl phosphate D-mannose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334671 (Dolichyl phosphate D-mannose)
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PDB for NP0334671 (Dolichyl phosphate D-mannose)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB00994.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.332  -0.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.332  -1.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.003  -2.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335  -1.822   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.335  -0.282   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669  -2.592   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -2.592   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.667   0.488   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   2.028   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.669  -4.132   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.003  -4.132   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -1.332   2.798   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -0.562   4.132   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   3.568   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.102   1.463   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   10                                                  
CONECT    7    4   11                                                       
CONECT    8    2                                                            
CONECT    9    1                                                            
CONECT   10    6   13                                                       
CONECT   11    7                                                            
CONECT   12    3                                                            
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0334671 (Dolichyl phosphate D-mannose)
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SMILES for NP0334671 (Dolichyl phosphate D-mannose)
OC[C@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0334671 (Dolichyl phosphate D-mannose)
InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/s2
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View in JSmol
Synonyms
ValueSource
Dolichyl phosphoric acid D-mannoseGenerator
Chemical FormulaC6H13O9P
Average Mass260.1350 Da
Monoisotopic Mass260.02972 Da
IUPAC Name{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
Traditional Namedolichyl phosphate D-mannose
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/s2
InChI KeyHXXFSFRBOHSIMQ-ZYQSHVOVNA-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 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
  • Hexose monosaccharide
    • 

  • Monosaccharide phosphate
    • 

  • Monoalkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Oxane
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-3.1ChemAxon
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.8 m³·mol⁻¹ChemAxon
Polarizability20.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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