Np mrd loader

Showing NP-Card for 2-tridecanol (NP0321492)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 23:43:43 UTC
Updated at2022-09-11 23:43:43 UTC
NP-MRD IDNP0321492
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-tridecanol
DescriptionTridecan-2-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, tridecan-2-ol is considered to be a fatty alcohol lipid molecule. 2-tridecanol is found in Zingiber mioga. Tridecan-2-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321492 (2-tridecanol)


  Mrv1652310091723252D          

 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
   14.0467    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
    6.9020    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
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for NP0321492 (2-tridecanol)

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
    4.8145   -1.9736    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.4081   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -0.0703   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.3265   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.9919    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    0.6964    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.9800    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    1.7641    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    0.8052    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    1.3419    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    0.5891   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -0.7886   -1.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2810   -1.7908   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -0.8332   -2.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -1.2177    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.8178    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -2.3749    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -1.2348   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -2.0953   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    0.4300   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.5662   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.0298   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -0.7148    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.6746    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    1.4242   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    0.0302    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.1971    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.5401    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    2.6132    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.2368    2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    2.6818    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.1554    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    0.7127    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.6012   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    2.3613    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649    0.5619   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.2224   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -1.1713   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -2.0289   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.5430    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -2.7969   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.6506   -2.7000 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 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  6
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
M  END
Download

3D SDF for NP0321492 (2-tridecanol)


  Mrv1652310091723252D          

 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
   14.0467    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
    6.9020    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
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(C)O

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

> <INCHI_KEY>
HKOLRKVMHVYNGG-UHFFFAOYSA-N

> <FORMULA>
C13H28O

> <MOLECULAR_WEIGHT>
200.366

> <EXACT_MASS>
200.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.721228136375444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecan-2-ol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.778446290666668

> <ALOGPS_LOGS>
-5.18

> <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>
63.3617

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tridecanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0321492 (2-tridecanol)

Download
PDB for NP0321492 (2-tridecanol)
HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   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      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0321492 (2-tridecanol)
Download
SMILES for NP0321492 (2-tridecanol)
CCCCCCCCCCCC(C)O
Download
INCHI for NP0321492 (2-tridecanol)
InChI=1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC13H28O
Average Mass200.3660 Da
Monoisotopic Mass200.21402 Da
IUPAC Nametridecan-2-ol
Traditional Name2-tridecanol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(C)O
InChI Identifier
InChI=1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3
InChI KeyHKOLRKVMHVYNGG-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
Zingiber miogaLOTUS 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
logP5.61ALOGPS
logP4.78ChemAxon
logS-5.2ALOGPS
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 Count10ChemAxon
Refractivity63.36 m³·mol⁻¹ChemAxon
Polarizability27.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0172412  
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 Compound15449  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]