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Showing NP-Card for (3R,7R)-1,3,7-Octanetriol (NP0335513)

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Record Information
Version2.0
Created at2024-09-11 01:57:17 UTC
Updated at2024-09-11 01:57:18 UTC
NP-MRD IDNP0335513
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3R,7R)-1,3,7-Octanetriol
Description(3R,7R)-1,3,7-Octanetriol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on (3R,7R)-1,3,7-Octanetriol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335513 ((3R,7R)-1,3,7-Octanetriol)


  Mrv2104 05262304292D          

 11 10  0  0  0  0            999 V2000
   -2.8596   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.6192    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
  2 10  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
  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
M  END
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3D MOL for NP0335513 ((3R,7R)-1,3,7-Octanetriol)

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3D SDF for NP0335513 ((3R,7R)-1,3,7-Octanetriol)

  Mrv2104 05262304292D          

 11 10  0  0  0  0            999 V2000
   -2.8596   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.6192    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
  2 10  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
  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
M  END
> <DATABASE_ID>
NP0335513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCCC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3

> <INCHI_KEY>
NGACGNKKNNNNHK-UHFFFAOYNA-N

> <FORMULA>
C8H18O3

> <MOLECULAR_WEIGHT>
162.229

> <EXACT_MASS>
162.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.774641361871048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octane-1,3,7-triol

> <JCHEM_LOGP>
-0.3405881840000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.07013619580585

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.109018704037663

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252535203185665

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
43.9113

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
octane-1,3,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335513 ((3R,7R)-1,3,7-Octanetriol)
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PDB for NP0335513 ((3R,7R)-1,3,7-Octanetriol)
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      -5.338  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.003  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.669  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.003  -0.387   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.338  -1.156   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.003   1.156   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   1.156   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0335513 ((3R,7R)-1,3,7-Octanetriol)
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SMILES for NP0335513 ((3R,7R)-1,3,7-Octanetriol)
CC(O)CCCC(O)CCO
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INCHI for NP0335513 ((3R,7R)-1,3,7-Octanetriol)
InChI=1/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18O3
Average Mass162.2290 Da
Monoisotopic Mass162.12559 Da
IUPAC Nameoctane-1,3,7-triol
Traditional Nameoctane-1,3,7-triol
CAS Registry NumberNot Available
SMILES
CC(O)CCCC(O)CCO
InChI Identifier
InChI=1/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3
InChI KeyNGACGNKKNNNNHK-UHFFFAOYNA-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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-0.34ChemAxon
pKa (Strongest Acidic)15.11ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.91 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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