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Showing NP-Card for Scyllitol (NP0334749)

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Record Information
Version2.0
Created at2024-09-10 19:48:13 UTC
Updated at2024-09-10 19:48:13 UTC
NP-MRD IDNP0334749
Secondary Accession NumbersNone
Natural Product Identification
Common NameScyllitol
DescriptionScyllitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review a small amount of articles have been published on Scyllitol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334749 (Scyllitol)


  Mrv2104 05252322202D          

 12 12  0  0  0  0            999 V2000
   -1.4276    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7158   -0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -0.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7133   -0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7134    0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0011    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
 10 11  1  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  8  5  1  1  0  0  0
  9  4  1  6  0  0  0
 10  3  1  6  0  0  0
 11 12  1  6  0  0  0
M  END
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3D MOL for NP0334749 (Scyllitol)

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3D SDF for NP0334749 (Scyllitol)

  Mrv2104 05252322202D          

 12 12  0  0  0  0            999 V2000
   -1.4276    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7158   -0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -0.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7133   -0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7134    0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0011    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
 10 11  1  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  8  5  1  1  0  0  0
  9  4  1  6  0  0  0
 10  3  1  6  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334749

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+

> <INCHI_KEY>
CDAISMWEOUEBRE-NIPYSYMMNA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.934469705135033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol

> <JCHEM_LOGP>
-3.782009652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90809724960535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457598380654486

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334749 (Scyllitol)
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PDB for NP0334749 (Scyllitol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.665   1.541   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -2.667  -1.538   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.662   1.538   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.664  -1.535   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.002  -3.077   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.336   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.336  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.002  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331  -0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.332   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.002   1.542   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.002   3.077   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    8                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9    5                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11    3                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0334749 (Scyllitol)
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SMILES for NP0334749 (Scyllitol)
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
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INCHI for NP0334749 (Scyllitol)
InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+
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View in JSmol
Synonyms
ValueSource
(1R,2R,3R,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexolChEBI
1,2,3,4,5/6-cyclohexanehexolChEBI
Chemical FormulaC6H12O6
Average Mass180.1560 Da
Monoisotopic Mass180.06339 Da
IUPAC Name(1R,2R,3S,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
Traditional Name(1R,2R,3S,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+
InChI KeyCDAISMWEOUEBRE-NIPYSYMMNA-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 cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclohexanols  
Alternative Parents
Substituents
  • Cyclohexanol
    • 

  • Sugar alcohol
    • 

  • Cyclitol or derivatives
    • 

  • Cyclic alcohol
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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-3.8ChemAxon
pKa (Strongest Acidic)12.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability15.93 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 IDC00029454  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkScyllo-Inositol  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID23927  
Good Scents IDNot Available
References
General References