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Showing NP-Card for methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate (NP0185303)

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Record Information
Version2.0
Created at2022-09-04 00:40:30 UTC
Updated at2022-09-04 00:40:30 UTC
NP-MRD IDNP0185303
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate
Description9-Methylthio-2,8-decadiene-4,6-diyneoic 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 (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate is found in Cota tinctoria. Based on a literature review very few articles have been published on 9-Methylthio-2,8-decadiene-4,6-diyneoic acid methyl ester.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)


  Mrv1652309042202402D          

 15 14  0  0  0  0            999 V2000
    5.3625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 O   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
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.2658    1.1444    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    0.8194   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -0.5011    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.3800    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.8895    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.0427   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.2489   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.5055   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -0.7957   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.0582   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -1.3797   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -0.5651   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.7228    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.0405   -0.2865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    0.2571    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.4061    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    1.1563   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    2.1768    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.9201    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.0633   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -2.3159   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    1.1975    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.6343    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    1.4633    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618   -0.2518    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    0.7622    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3596    1.0057   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
 11 21  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
M  END
Download

3D SDF for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)


  Mrv1652309042202402D          

 15 14  0  0  0  0            999 V2000
    5.3625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 O   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
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185303

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3/b10-8+,11-9+

> <INCHI_KEY>
BKHIATMKQLPPHK-GFULKKFKSA-N

> <FORMULA>
C12H12O2S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.095482284030055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,8E)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate

> <JCHEM_LOGP>
2.7695288133333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829866112560548

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.08070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,8E)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)

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PDB for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)
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      10.010   9.336   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.240   8.002   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.930   9.336   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)
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SMILES for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)
COC(=O)\C=C\C#CC#C\C=C(/C)SC
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INCHI for NP0185303 (methyl (2e,8e)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate)
InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3/b10-8+,11-9+
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View in JSmol
Synonyms
ValueSource
9-Methylthio-2,8-decadiene-4,6-diyneoate methyl esterGenerator
Chemical FormulaC12H12O2S
Average Mass220.2900 Da
Monoisotopic Mass220.05580 Da
IUPAC Namemethyl (2E,8E)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate
Traditional Namemethyl (2E,8E)-9-(methylsulfanyl)deca-2,8-dien-4,6-diynoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C\C#CC#C\C=C(/C)SC
InChI Identifier
InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3/b10-8+,11-9+
InChI KeyBKHIATMKQLPPHK-GFULKKFKSA-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
Anthemis tinctoriaLOTUS 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
    • 

  • Methyl ester
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Thioenolether
    • 

  • Carboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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 Count6ChemAxon
Refractivity68.08 m³·mol⁻¹ChemAxon
Polarizability25.1 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101417343  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]