Np mrd loader

Showing NP-Card for L-Galacto-2-heptulose (NP0335320)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:04:07 UTC
Updated at2024-09-11 01:04:07 UTC
NP-MRD IDNP0335320
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Galacto-2-heptulose
Description Based on a literature review very few articles have been published on L-Galacto-2-heptulose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335320 (L-Galacto-2-heptulose)


  Mrv2104 05262303362D          

 14 14  0  0  0  0            999 V2000
   -0.8916   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -3.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -1.5009    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
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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
M  END
Download

3D MOL for NP0335320 (L-Galacto-2-heptulose)

Download
3D SDF for NP0335320 (L-Galacto-2-heptulose)

  Mrv2104 05262303362D          

 14 14  0  0  0  0            999 V2000
   -0.8916   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -3.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -1.5009    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
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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
M  END
> <DATABASE_ID>
NP0335320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(O)(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2

> <INCHI_KEY>
HAIWUXASLYEWLM-UHFFFAOYNA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.182

> <EXACT_MASS>
210.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.0298273208326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-3.38833426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56502527822953

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28360347326985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813603412699186

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
42.323299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335320 (L-Galacto-2-heptulose)
Download
PDB for NP0335320 (L-Galacto-2-heptulose)
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  O   UNK     0      -1.664  -7.422   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.664  -5.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.998  -5.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.332  -5.882   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.332  -7.422   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.998  -3.572   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.868  -0.175   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.342  -1.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.332  -2.802   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.321  -1.622   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.999  -5.882   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.665  -5.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.665  -3.572   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.999  -2.802   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4                                                            
CONECT    6    3    9                                                       
CONECT    7    8                                                            
CONECT    8    7    9                                                       
CONECT    9    6    8   10   13                                             
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    4   11   13                                                  
CONECT   13    9   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Download
3D PDB for NP0335320 (L-Galacto-2-heptulose)
Download
SMILES for NP0335320 (L-Galacto-2-heptulose)
OCC1OC(O)(CO)C(O)C(O)C1O
Download
INCHI for NP0335320 (L-Galacto-2-heptulose)
InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H14O7
Average Mass210.1820 Da
Monoisotopic Mass210.07395 Da
IUPAC Name2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Name2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
OCC1OC(O)(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2
InChI KeyHAIWUXASLYEWLM-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-3.4ChemAxon
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area130.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.32 m³·mol⁻¹ChemAxon
Polarizability19.03 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 ReferencesNot Available