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Showing NP-Card for isotridecanol (NP0160353)

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Record Information
Version2.0
Created at2022-09-02 18:17:42 UTC
Updated at2022-09-02 18:17:43 UTC
NP-MRD IDNP0160353
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisotridecanol
Description11-Methyldodecan-1-ol, also known as isotridecan-1-ol or isotridecyl alcohol, 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. isotridecanol is found in Vitis vinifera. isotridecanol was first documented in 2010 (PMID: 20659641). Based on a literature review very few articles have been published on 11-methyldodecan-1-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0160353 (isotridecanol)


  Mrv1652309022220172D          

 14 13  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0160353 (isotridecanol)

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.9968    1.2624    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.0892    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -0.5646    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -0.9435    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.3741    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    0.1652   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    0.7278   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.2860   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.3827   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -0.6043   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.2168    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.2441    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.5553    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    1.4467    2.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    1.8901    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    0.8945    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.8676    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    0.4843   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -1.6683    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -0.1370    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7925   -0.3390    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.2552    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -1.8070   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -1.1918    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.4349    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.6152   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    0.9702   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    1.5447   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    1.2183   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -0.6558   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -1.1662   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.7105   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.2746   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -1.4516   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -0.2024   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.8205    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.9128    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.8387    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.4001    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.0968    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    1.0587    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    2.0141    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
M  END
Download

3D SDF for NP0160353 (isotridecanol)


  Mrv1652309022220172D          

 14 13  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3

> <INCHI_KEY>
XUJLWPFSUCHPQL-UHFFFAOYSA-N

> <FORMULA>
C13H28O

> <MOLECULAR_WEIGHT>
200.366

> <EXACT_MASS>
200.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.712054673953862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyldodecan-1-ol

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.648890362333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
63.4915

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isotridecanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0160353 (isotridecanol)

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PDB for NP0160353 (isotridecanol)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0160353 (isotridecanol)
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SMILES for NP0160353 (isotridecanol)
CC(C)CCCCCCCCCCO
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INCHI for NP0160353 (isotridecanol)
InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
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View in JSmol
Synonyms
ValueSource
11-MethyldodecanolChEBI
Isotridecan-1-olChEBI
IsotridecanolChEBI
Isotridecyl alcoholChEBI
Chemical FormulaC13H28O
Average Mass200.3660 Da
Monoisotopic Mass200.21402 Da
IUPAC Name11-methyldodecan-1-ol
Traditional Nameisotridecanol
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCO
InChI Identifier
InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
InChI KeyXUJLWPFSUCHPQL-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 Origin
Species NameSourceReference
Vitis viniferaLOTUS 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
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP5.67ALOGPS
logP4.65ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.49 m³·mol⁻¹ChemAxon
Polarizability27.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID31213  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33865  
PDB IDNot Available
ChEBI ID77438  
Good Scents IDrw1045641  
References
General References
  1. McGinty D, Bhatia SP, Scognamiglio J, Letizia CS, Api AM: Fragrance material review on isotridecan-1-ol (isomeric mixture). Food Chem Toxicol. 2010 Jul;48 Suppl 4:S73-8. doi: 10.1016/j.fct.2010.05.033. [PubMed:20659641  ] 
  2. LOTUS database [Link]