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Showing NP-Card for (7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne (NP0146262)

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Record Information
Version2.0
Created at2022-09-02 01:37:31 UTC
Updated at2022-09-02 01:37:31 UTC
NP-MRD IDNP0146262
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne
Description (7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne is found in Flaveria trinervia.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)


  Mrv1652309022203372D          

 15 14  0  0  0  0            999 V2000
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    2.8875   -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
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    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
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 S   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  3  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    5.7321   -1.3011    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -1.4932   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.6211   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.1115   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.9474   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.6427   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    2.4583   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.9280   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    0.5288   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.6452    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -2.0406    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -3.2173    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -4.6555    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    2.9461   -0.4134 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    4.6371   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -0.4557    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843   -1.9514    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -2.3483   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    3.5118   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -4.7570    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -5.1238    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -5.0918    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    5.1568    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    5.1724   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    4.6611   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  3  0
  5  4  1  0
  4  3  3  0
  3  2  1  0
  2  1  2  3
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
  7 19  1  0
  2 18  1  0
  1 16  1  0
  1 17  1  0
 13 20  1  0
 13 21  1  0
 13 22  1  0
M  END
Download

3D SDF for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)


  Mrv1652309022203372D          

 15 14  0  0  0  0            999 V2000
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    2.8875   -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
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    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
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 S   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  3  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS\C(=C\C#CC#CC=C)C#CC#CC

> <INCHI_IDENTIFIER>
InChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13+

> <INCHI_KEY>
UXKZYARBTQKFQT-BUHFOSPRSA-N

> <FORMULA>
C14H10S

> <MOLECULAR_WEIGHT>
210.29

> <EXACT_MASS>
210.050321496

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
25.01379225913164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.145712227333333

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
72.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)

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PDB for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -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       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -0.000   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      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       6.930   1.334   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       6.160   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   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   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 NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)
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SMILES for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)
CS\C(=C\C#CC#CC=C)C#CC#CC
Download
INCHI for NP0146262 ((7e)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne)
InChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13+
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H10S
Average Mass210.2900 Da
Monoisotopic Mass210.05032 Da
IUPAC Name(7E)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne
Traditional Name(7E)-8-(methylsulfanyl)trideca-1,7-dien-3,5,9,11-tetrayne
CAS Registry NumberNot Available
SMILES
CS\C(=C\C#CC#CC=C)C#CC#CC
InChI Identifier
InChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13+
InChI KeyUXKZYARBTQKFQT-BUHFOSPRSA-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
Flaveria trinerviaLOTUS 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
logP4.87ALOGPS
logP4.15ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.89 m³·mol⁻¹ChemAxon
Polarizability25.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]