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Showing NP-Card for D-Glycero-D-manno-heptitol (NP0336766)

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Record Information
Version2.0
Created at2024-09-11 07:44:25 UTC
Updated at2024-09-11 07:44:25 UTC
NP-MRD IDNP0336766
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Glycero-D-manno-heptitol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336766 (D-Glycero-D-manno-heptitol)


  Mrv2104 05262310162D          

 14 13  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
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3D MOL for NP0336766 (D-Glycero-D-manno-heptitol)

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3D SDF for NP0336766 (D-Glycero-D-manno-heptitol)

  Mrv2104 05262310162D          

 14 13  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2

> <INCHI_KEY>
OXQKEKGBFMQTML-UHFFFAOYNA-N

> <FORMULA>
C7H16O7

> <MOLECULAR_WEIGHT>
212.198

> <EXACT_MASS>
212.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.93045366108545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane-1,2,3,4,5,6,7-heptol

> <JCHEM_LOGP>
-4.360353790666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13402824100833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.460608929313874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211733461736

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
44.366099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(+)-perseitol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336766 (D-Glycero-D-manno-heptitol)
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PDB for NP0336766 (D-Glycero-D-manno-heptitol)
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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.256  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.746  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.588  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.921  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5   10                                                  
CONECT    4    2    6   11                                                  
CONECT    5    3    7   12                                                  
CONECT    6    4    7   13                                                  
CONECT    7    5    6   14                                                  
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0336766 (D-Glycero-D-manno-heptitol)
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SMILES for NP0336766 (D-Glycero-D-manno-heptitol)
OCC(O)C(O)C(O)C(O)C(O)CO
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INCHI for NP0336766 (D-Glycero-D-manno-heptitol)
InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2
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SynonymsNot Available
Chemical FormulaC7H16O7
Average Mass212.1980 Da
Monoisotopic Mass212.08960 Da
IUPAC Nameheptane-1,2,3,4,5,6,7-heptol
Traditional Name(+)-perseitol
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2
InChI KeyOXQKEKGBFMQTML-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-4.4ChemAxon
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area141.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.37 m³·mol⁻¹ChemAxon
Polarizability19.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available