Np mrd loader

Showing NP-Card for D-fructose 6-phosphate (NP0334860)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 22:49:18 UTC
Updated at2024-09-10 22:49:18 UTC
NP-MRD IDNP0334860
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-fructose 6-phosphate
DescriptionD-fructose 6-phosphate belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. D-fructose 6-phosphate was first documented in 2024 (PMID: 39006032). Based on a literature review very few articles have been published on D-fructose 6-phosphate (PMID: 38883921).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334860 (D-fructose 6-phosphate)

Structure #1
  Mrv2104 05262301212D          

 16 15  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  12  -1  13  -1
M  END
Download

3D MOL for NP0334860 (D-fructose 6-phosphate)

Download
3D SDF for NP0334860 (D-fructose 6-phosphate)
Structure #1
  Mrv2104 05262301212D          

 16 15  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  12  -1  13  -1
M  END
> <DATABASE_ID>
NP0334860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(=O)C(O)C(O)C(O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2

> <INCHI_KEY>
GSXOAOHZAIYLCY-UHFFFAOYNA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.279045765458743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one

> <JCHEM_LOGP>
-3.3905979233333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51678534340293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754215696016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632905757293

> <JCHEM_POLAR_SURFACE_AREA>
170.41

> <JCHEM_REFRACTIVITY>
46.191300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334860 (D-fructose 6-phosphate)
Download
PDB for NP0334860 (D-fructose 6-phosphate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.516  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.184   0.976   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.519   0.206   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      13.956  -1.897   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      12.416   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.852  -1.334   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      13.186  -0.564   0.000  0.00  0.00           P+0
CONECT    1    3    7                                                       
CONECT    2    4   15                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5   11                                                  
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    2   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Download
3D PDB for NP0334860 (D-fructose 6-phosphate)
Download
SMILES for NP0334860 (D-fructose 6-phosphate)
OCC(=O)C(O)C(O)C(O)COP([O-])([O-])=O
Download
INCHI for NP0334860 (D-fructose 6-phosphate)
InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2
Download
View in JSmol
Synonyms
ValueSource
D-Fructose 6-phosphoric acidGenerator
Chemical FormulaC6H11O9P
Average Mass258.1200 Da
Monoisotopic Mass258.01517 Da
IUPAC Name1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one
Traditional Name1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one
CAS Registry NumberNot Available
SMILES
OCC(=O)C(O)C(O)C(O)COP([O-])([O-])=O
InChI Identifier
InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2
InChI KeyGSXOAOHZAIYLCY-UHFFFAOYNA-L
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 hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHexose phosphates  
Alternative Parents
Substituents
  • Hexose phosphate
    • 

  • Monosaccharide phosphate
    • 

  • Acyloin
    • 

  • Beta-hydroxy ketone
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organic anion
    • 

  • 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-3.4ChemAxon
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area170.41 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.19 m³·mol⁻¹ChemAxon
Polarizability20.28 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
  1. Pan G, Jin J, Liu H, Zhong C, Xie J, Qin Y, Zhang S: Integrative analysis of the transcriptome and metabolome provides insights into polysaccharide accumulation in Polygonatum odoratum (Mill.) Druce rhizome. PeerJ. 2024 Jul 9;12:e17699. doi: 10.7717/peerj.17699. eCollection 2024. [PubMed:39006032  ] 
  2. Chen R, Sun L, Zhang S, Li Q, Wen S, Lai X, Li Q, Cao J, Sun S: Mechanisms and quality variations of non-volatile and volatile metabolites in black tea from various ages of tea trees: Insights from metabolomics analysis. Food Chem X. 2024 May 20;22:101470. doi: 10.1016/j.fochx.2024.101470. eCollection  2024 Jun 30. [PubMed:38883921  ]