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Showing NP-Card for methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate (NP0326165)

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Record Information
Version2.0
Created at2022-09-12 07:29:30 UTC
Updated at2022-09-12 07:29:30 UTC
NP-MRD IDNP0326165
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate
DescriptionZINC8648885 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate is found in Anthemis carpatica. Based on a literature review very few articles have been published on ZINC8648885.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)


  Mrv1652309122209292D          

 15 14  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    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
    2.0625   -0.7145    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
    2.4750   -1.4289    0.0000 S   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  2  1  0  0  0  0
  2  3  3  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  2  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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
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3D MOL for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)

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3D SDF for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)

  Mrv1652309122209292D          

 15 14  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    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
    2.0625   -0.7145    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
    2.4750   -1.4289    0.0000 S   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  2  1  0  0  0  0
  2  3  3  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  2  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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326165

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h7,9-10H,1-3H3/b10-7-,11-9+

> <INCHI_KEY>
WADRMWXNCVHUHQ-PWMCPNNSSA-N

> <FORMULA>
C12H12O2S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.479207781234656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z,4E)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate

> <JCHEM_LOGP>
3.0033900033333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7991105413228885

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.84970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,4E)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)
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PDB for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   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
HETATM   14  S   UNK     0       4.620  -2.667   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       3.850  -4.001   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   14                                                  
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                                                            
CONECT   14    6   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 NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)
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SMILES for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)
COC(=O)\C=C/C=C(/SC)C#CC#CC
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INCHI for NP0326165 (methyl (2z,4e)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate)
InChI=1S/C12H12O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h7,9-10H,1-3H3/b10-7-,11-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H12O2S
Average Mass220.2900 Da
Monoisotopic Mass220.05580 Da
IUPAC Namemethyl (2Z,4E)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate
Traditional Namemethyl (2Z,4E)-5-(methylsulfanyl)deca-2,4-dien-6,8-diynoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C/C=C(/SC)C#CC#CC
InChI Identifier
InChI=1S/C12H12O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h7,9-10H,1-3H3/b10-7-,11-9+
InChI KeyWADRMWXNCVHUHQ-PWMCPNNSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anthemis carpaticaLOTUS 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
logP3ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.85 m³·mol⁻¹ChemAxon
Polarizability24.48 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 Compound92339750  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]