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Showing NP-Card for (2r)-decan-2-ol (NP0195689)

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Record Information
Version2.0
Created at2022-09-04 13:36:02 UTC
Updated at2022-09-04 13:36:02 UTC
NP-MRD IDNP0195689
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-decan-2-ol
DescriptionDecan-2r-ol 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, decan-2R-ol is considered to be a fatty alcohol. (2r)-decan-2-ol is found in Houttuynia cordata. Based on a literature review very few articles have been published on Decan-2r-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0195689 ((2r)-decan-2-ol)


  Mrv1652309042215362D          

 11 10  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  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
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
M  END
Download

3D MOL for NP0195689 ((2r)-decan-2-ol)

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
    3.4456    1.5082    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.2913   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.5443   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.0521    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -1.8932    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -1.1605   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.0161    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.8405    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    0.1512    0.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3010    1.2013   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.8666   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.6557    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    1.3320    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    2.4115   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    0.6412   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.3087   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.0462   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -1.4400   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.1842    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -1.6507    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -2.3159    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -2.7924   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.8980   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.8833   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    0.6962    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -0.3097    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.2628   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.7316    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.2904    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.8744   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    1.7705    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.7041   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -0.5447   -1.7196 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
Download

3D SDF for NP0195689 ((2r)-decan-2-ol)


  Mrv1652309042215362D          

 11 10  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  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
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0195689

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m1/s1

> <INCHI_KEY>
ACUZDYFTRHEKOS-SNVBAGLBSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.285

> <EXACT_MASS>
158.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.3656021573954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-decan-2-ol

> <JCHEM_LOGP>
3.444740295666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087845683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801762976

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.5587

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-decan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0195689 ((2r)-decan-2-ol)

Download
PDB for NP0195689 ((2r)-decan-2-ol)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0195689 ((2r)-decan-2-ol)
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SMILES for NP0195689 ((2r)-decan-2-ol)
CCCCCCCC[C@@H](C)O
Download
INCHI for NP0195689 ((2r)-decan-2-ol)
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H22O
Average Mass158.2850 Da
Monoisotopic Mass158.16707 Da
IUPAC Name(2R)-decan-2-ol
Traditional Name(2R)-decan-2-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCC[C@@H](C)O
InChI Identifier
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m1/s1
InChI KeyACUZDYFTRHEKOS-SNVBAGLBSA-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 Origin
Species NameSourceReference
Houttuynia cordataLOTUS Database
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
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.44ChemAxon
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability21.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2019173  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2737541  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]