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Showing NP-Card for methyl (2z,8z)-deca-2,8-dien-4,6-diynoate (NP0254784)

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Record Information
Version2.0
Created at2022-09-07 19:03:22 UTC
Updated at2022-09-07 19:03:22 UTC
NP-MRD IDNP0254784
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2z,8z)-deca-2,8-dien-4,6-diynoate
DescriptionMethyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate, also known as (2Z,8Z)-matricaria acid methyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl (2z,8z)-deca-2,8-dien-4,6-diynoate is found in Artemisia palustris, Aster bellidiastrum, Baccharis subdentata, Chrysoma pauciflosculosa, Erigeron canadensis, Erigeron philadelphicus, Erigeron speciosus, Felicia fruticosa, Grindelia camporum, Grindelia hirsutula, Solidago canadensis, Solidago odora, Solidago virgaurea and Tripleurospermum maritimum. Based on a literature review very few articles have been published on methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)


  Mrv1652309072221032D          

 13 12  0  0  0  0            999 V2000
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.6069   -0.6796    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    0.3923   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.0996   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    0.8573   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.6560    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    0.4254    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.2286    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.0009    2.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.1974    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.1875    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    0.0128   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -0.3904   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -0.3814   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -0.6913    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -1.6237   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.4772    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    0.5752   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    1.8752   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -0.0064    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -0.3750    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -0.0281   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.2983   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.3836   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  3  0
  6  5  1  0
  5  4  3  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
  9 20  1  0
  8 19  1  0
  3 18  1  0
  2 17  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)


  Mrv1652309072221032D          

 13 12  0  0  0  0            999 V2000
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C/C#CC#C\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9-

> <INCHI_KEY>
GXPDZHWFJLUFGY-RTAKVZRXSA-N

> <FORMULA>
C11H10O2

> <MOLECULAR_WEIGHT>
174.199

> <EXACT_MASS>
174.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.032803411126398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate

> <JCHEM_LOGP>
2.773713339333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829866112423131

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.17940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)

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PDB for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.080  -2.667   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)
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SMILES for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)
COC(=O)\C=C/C#CC#C\C=C/C
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INCHI for NP0254784 (methyl (2z,8z)-deca-2,8-dien-4,6-diynoate)
InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9-
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View in JSmol
Synonyms
ValueSource
Methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoic acidGenerator
(2Z,8Z)-Matricaria acid methyl esterMeSH
Chemical FormulaC11H10O2
Average Mass174.1990 Da
Monoisotopic Mass174.06808 Da
IUPAC Namemethyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate
Traditional Namemethyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C/C#CC#C\C=C/C
InChI Identifier
InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9-
InChI KeyGXPDZHWFJLUFGY-RTAKVZRXSA-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
Artemisia palustrisLOTUS Database
Aster bellidiastrumLOTUS Database
Baccharis subdentataLOTUS Database
Chrysoma pauciflosculosaLOTUS Database
Erigeron canadensisLOTUS Database
Erigeron philadelphicusLOTUS Database
Erigeron speciosusLOTUS Database
Felicia fruticosaLOTUS Database
Grindelia camporumLOTUS Database
Grindelia hirsutulaLOTUS Database
Solidago canadensisLOTUS Database
Solidago odoraLOTUS Database
Solidago virgaureaLOTUS Database
Tripleurospermum maritimumLOTUS Database
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
    • 

  • Methyl 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
logP2.77ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.18 m³·mol⁻¹ChemAxon
Polarizability19.03 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 IDC00000159  
Chemspider ID4477631  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319306  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]