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Showing NP-Card for 1,3-octanediol (NP0257161)

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Record Information
Version2.0
Created at2022-09-07 22:12:10 UTC
Updated at2022-09-07 22:12:10 UTC
NP-MRD IDNP0257161
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3-octanediol
Description(R)-1,3-Octanediol, also known as octane-1,3-diol, 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. Thus, (R)-1,3-octanediol is considered to be a fatty alcohol lipid molecule (R)-1,3-Octanediol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (R)-1,3-Octanediol has been detected, but not quantified in, pomes. This could make (R)-1,3-octanediol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0257161 (1,3-octanediol)


  Mrv0541 02241208282D          

 10  9  0  0  0  0            999 V2000
    0.7009   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.2059    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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0257161 (1,3-octanediol)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.1863   -0.2287   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -0.4730    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.8802   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.8423    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.0506   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.1239   -0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2135    1.1280   -0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -0.7570    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.7664    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    0.5472    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.6785    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -1.1166    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.0022   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.2138   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -0.7472    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.6001    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.2926   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    1.8776    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.4177    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.0745   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.2952   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.7641   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.6806   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -0.2477    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.8077    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   -1.2594    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.3184   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7111    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  6
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0257161 (1,3-octanediol)


  Mrv0541 02241208282D          

 10  9  0  0  0  0            999 V2000
    0.7009   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.2059    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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3

> <INCHI_KEY>
DCTMXCOHGKSXIZ-UHFFFAOYSA-N

> <FORMULA>
C8H18O2

> <MOLECULAR_WEIGHT>
146.2273

> <EXACT_MASS>
146.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06213089693082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane-1,3-diol

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.1240840730000001

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.070157794950724

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10912773112251

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4091438107165324

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
42.16479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-octanediol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0257161 (1,3-octanediol)

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PDB for NP0257161 (1,3-octanediol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.308  -2.078   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.076  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.076   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.694   0.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.694   0.384   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0257161 (1,3-octanediol)
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SMILES for NP0257161 (1,3-octanediol)
CCCCCC(O)CCO
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INCHI for NP0257161 (1,3-octanediol)
InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3
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View in JSmol
Synonyms
ValueSource
Octane-1,3-diolHMDB
Chemical FormulaC8H18O2
Average Mass146.2273 Da
Monoisotopic Mass146.13068 Da
IUPAC Nameoctane-1,3-diol
Traditional Name1,3-octanediol
CAS Registry NumberNot Available
SMILES
CCCCCC(O)CCO
InChI Identifier
InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3
InChI KeyDCTMXCOHGKSXIZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
    • 

  • 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
logP1.56ALOGPS
logP1.12ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)15.11ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.16 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029359  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000424  
KNApSAcK IDNot Available
Chemspider ID82108  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90927  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]