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Showing NP-Card for (S,E)-Lyratol propanoate (NP0335749)

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Record Information
Version2.0
Created at2024-09-11 03:03:14 UTC
Updated at2024-09-11 03:03:14 UTC
NP-MRD IDNP0335749
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S,E)-Lyratol propanoate
Description(S,E)-Lyratol propanoate is also known as (S,e)-lyratol propanoic acid. Based on a literature review very few articles have been published on (S,E)-Lyratol propanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335749 ((S,E)-Lyratol propanoate)


  Mrv2104 05262305352D          

 15 14  0  0  0  0            999 V2000
    3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0335749 ((S,E)-Lyratol propanoate)

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3D SDF for NP0335749 ((S,E)-Lyratol propanoate)

  Mrv2104 05262305352D          

 15 14  0  0  0  0            999 V2000
    3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC\C(C)=C\C(C=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+

> <INCHI_KEY>
UYACSVLHQPEITQ-DHZHZOJONA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.301

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.552242648705903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate

> <JCHEM_LOGP>
3.2404406686666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040868212443111

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.879700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335749 ((S,E)-Lyratol propanoate)
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PDB for NP0335749 ((S,E)-Lyratol propanoate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       6.875   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.542  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   0.770   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  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8   11   12                                                       
CONECT    9   11   15                                                       
CONECT   10    3    4   12                                                  
CONECT   11    5    8    9                                                  
CONECT   12    6    8   10                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0335749 ((S,E)-Lyratol propanoate)
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SMILES for NP0335749 ((S,E)-Lyratol propanoate)
CCC(=O)OC\C(C)=C\C(C=C)C(C)=C
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INCHI for NP0335749 ((S,E)-Lyratol propanoate)
InChI=1/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+
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Synonyms
ValueSource
(S,e)-Lyratol propanoic acidGenerator
Chemical FormulaC13H20O2
Average Mass208.3010 Da
Monoisotopic Mass208.14633 Da
IUPAC Name(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate
Traditional Name(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC\C(C)=C\C(C=C)C(C)=C
InChI Identifier
InChI=1/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+
InChI KeyUYACSVLHQPEITQ-DHZHZOJONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.24ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.88 m³·mol⁻¹ChemAxon
Polarizability24.55 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 ReferencesNot Available