NP-MRD: Showing NP-Card for (7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne (NP0187240)

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Record Information

Version

2.0

Created at

2022-09-04 03:20:16 UTC

Updated at

2022-09-04 03:20:16 UTC

NP-MRD ID

NP0187240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne

Description

(7Z)-7-[(R)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Based on a literature review very few articles have been published on (7Z)-7-[(R)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042205202D          

 16 15  0  0  1  0            999 V2000
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    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
    3.3000   -1.4289    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  5  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
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
NP0187240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#C\C=C(\C#CC#CC=C)[S@@+](C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H10OS/c1-4-6-8-10-12-14(16(3)15)13-11-9-7-5-2/h4,13H,1H2,2-3H3/b14-13-/t16-/m1/s1

> <INCHI_KEY>
ISQQWSFQBDDMBI-OMACXJQVSA-N

> <FORMULA>
C14H10OS

> <MOLECULAR_WEIGHT>
226.29

> <EXACT_MASS>
226.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
26.1568646367894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7Z)-7-[(R)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne

> <JCHEM_LOGP>
2.282168624333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543893557153858

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.4945

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-7-[(R)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne

> <JCHEM_VEBER_RULE>
1

$$$$

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      15.400  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.630  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.010  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470  -1.334   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       6.160  -2.667   0.000  0.00  0.00           S+1
HETATM   15  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O-1
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   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
(7Z)-7-[(R)-Methanesulphinyl]trideca-1,7-dien-3,5,9,11-tetrayne	Generator

Chemical Formula

C₁₄H₁₀OS

Average Mass

226.2900 Da

Monoisotopic Mass

226.04524 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC#CC#C\C=C(\C#CC#CC=C)[S@@+](C)[O-]

InChI Identifier

InChI=1S/C14H10OS/c1-4-6-8-10-12-14(16(3)15)13-11-9-7-5-2/h4,13H,1H2,2-3H3/b14-13-/t16-/m1/s1

InChI Key

ISQQWSFQBDDMBI-OMACXJQVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162969536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne (NP0187240)

MOL for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

3D MOL for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

3D SDF for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

3D-SDF for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

PDB for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

3D PDB for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

SMILES for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

INCHI for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

Structure for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)

3D Structure for NP0187240 ((7z)-7-[(r)-methanesulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne)