Np mrd loader

Showing NP-Card for methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate (NP0294097)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-10 02:28:09 UTC
Updated at2022-09-10 02:28:10 UTC
NP-MRD IDNP0294097
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate
Description methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate is found in Cota austriaca. Methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)


  Mrv1533004231520342D          

 15 14  0  0  0  0            999 V2000
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  5  3  1  4  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  2  0  0  0  0
 10 11  2  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 NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.6945    1.1506    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.1029    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -1.2678    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421   -1.2095    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -2.5591    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -2.5940   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.3934   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -0.3804   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    0.7975   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.6588   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    0.6186   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.7172    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    2.0169   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -0.7540    0.3470 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838   -0.4989    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.9975    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    1.7912   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.6544    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -3.4694    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -3.5674   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    1.7769    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    2.7813   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    2.3525    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    1.8892   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -1.4620    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.1713   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.2274    1.1849 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  2  0
 10 11  2  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
  9 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 NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)


  Mrv1533004231520342D          

 15 14  0  0  0  0            999 V2000
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  5  3  1  4  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  2  0  0  0  0
 10 11  2  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>
NP0294097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=CC#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/h5,8,10H,1-3H3/b10-8?,11-5+

> <INCHI_KEY>
PPIGBNGNZIHMKM-IIXAQNBJSA-N

> <FORMULA>
C12H12O2S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.756437655311508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.7695288133333325

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829641466401161

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.08070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)

Download
PDB for NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.780   5.335   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.470   6.668   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.000   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

Download
3D PDB for NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)
Download
SMILES for NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)
COC(=O)C=CC#CC=C=C=C(C)SC
Download
INCHI for NP0294097 (methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate)
InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8?,11-5+
Download
View in JSmol
Synonyms
ValueSource
Methyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoic acidGenerator
Methyl 9-(methylsulphanyl)deca-2,6,7,8-tetraen-4-ynoateGenerator
Methyl 9-(methylsulphanyl)deca-2,6,7,8-tetraen-4-ynoic acidGenerator
Chemical FormulaC12H12O2S
Average Mass220.2900 Da
Monoisotopic Mass220.05580 Da
IUPAC Namemethyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate
Traditional Namemethyl 9-(methylsulfanyl)deca-2,6,7,8-tetraen-4-ynoate
CAS Registry NumberNot Available
SMILES
COC(=O)C=CC#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/h5,8,10H,1-3H3/b10-8?,11-5+
InChI KeyPPIGBNGNZIHMKM-IIXAQNBJSA-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
Cota austriacaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP3.49ALOGPS
logP2.77ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.08 m³·mol⁻¹ChemAxon
Polarizability24.76 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]