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Showing NP-Card for Hexyl tiglate (NP0071341)

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Record Information
Version2.0
Created at2022-04-28 16:43:41 UTC
Updated at2022-04-28 16:43:41 UTC
NP-MRD IDNP0071341
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexyl tiglate
DescriptionHexyl tiglate, also known as hexyl tiglic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl tiglate is found in Artemisia annua , Hamamelis virginiana, Lonicera japonica and Proteaceae. Based on a literature review very few articles have been published on Hexyl tiglate.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0071341 (Hexyl tiglate)


  Mrv1652304282218432D          

 13 12  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
Download

3D MOL for NP0071341 (Hexyl tiglate)

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.2369   -0.0169   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -0.3932   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    0.1144    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    1.0381    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -0.2424    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.1907    1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -1.0940   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -1.4777    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -0.4833    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -1.1557    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -0.1913    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.5974   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.5199   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    0.0994   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.8697   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    0.8807   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -1.0778   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.5507    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    1.8822    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    1.5295    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.2126   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.1025    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.1756    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.1951   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.9041   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.7341    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.7399    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.5531    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2492   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.0594   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    2.3456   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    1.9306    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    0.9025   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 12 29  1  0
 12 30  1  0
 11 27  1  0
 11 28  1  0
 10 25  1  0
 10 26  1  0
  9 23  1  0
  9 24  1  0
  8 21  1  0
  8 22  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  2 17  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0071341 (Hexyl tiglate)


  Mrv1652304282218432D          

 13 12  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCOC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+

> <INCHI_KEY>
JTCIUOKKVACNCK-BJMVGYQFSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.555650578210802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9073965106666657

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.842459046212895

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.1667

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0071341 (Hexyl tiglate)

Download
PDB for NP0071341 (Hexyl tiglate)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.266   6.311   0.000  0.00  0.00           C+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0071341 (Hexyl tiglate)
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SMILES for NP0071341 (Hexyl tiglate)
CCCCCCOC(=O)C(\C)=C\C
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INCHI for NP0071341 (Hexyl tiglate)
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+
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Synonyms
ValueSource
Hexyl tiglic acidGenerator
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Namehexyl (2E)-2-methylbut-2-enoate
Traditional Namehexyl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCOC(=O)C(\C)=C\C
InChI Identifier
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+
InChI KeyJTCIUOKKVACNCK-BJMVGYQFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia annuaPlant
Hamamelis virginianaLOTUS Database
Lonicera japonicaLOTUS Database
Proteaceae-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.28ALOGPS
logP3.91ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.17 m³·mol⁻¹ChemAxon
Polarizability22.56 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 IDC00030482  
Chemspider ID553129  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637523  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References