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Showing NP-Card for (9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol (NP0320091)

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Record Information
Version2.0
Created at2022-09-11 21:30:51 UTC
Updated at2022-09-11 21:30:51 UTC
NP-MRD IDNP0320091
Secondary Accession NumbersNone
Natural Product Identification
Common Name(9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol
Description (9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol is found in Bupleurum longiradiatum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)


  Mrv1652309112223302D          

 19 18  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    5.9664    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  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
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)

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3D SDF for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)

  Mrv1652309112223302D          

 19 18  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    5.9664    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  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
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\C=C\C#CC#CCC=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-10,16-17,19H,2-6,15,18H2,1H3/b8-7+,10-9+,17-16?

> <INCHI_KEY>
NSVMMMROPMMCOH-ZTXGYIFTSA-N

> <FORMULA>
C18H24O

> <MOLECULAR_WEIGHT>
256.389

> <EXACT_MASS>
256.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86178091775999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol

> <JCHEM_LOGP>
5.268839075333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.984817117952481

> <JCHEM_PKA_STRONGEST_BASIC>
-2.368040992607585

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
88.4675

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)
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PDB for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.957   4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.290   4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.624   5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.958   6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.958   8.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.292   8.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.292  10.367   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.625  11.137   0.000  0.00  0.00           O+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)
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SMILES for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)
CCCCCC\C=C\C=C\C#CC#CCC=CCO
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INCHI for NP0320091 ((9e,11e)-octadeca-2,9,11-trien-5,7-diyn-1-ol)
InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-10,16-17,19H,2-6,15,18H2,1H3/b8-7+,10-9+,17-16?
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SynonymsNot Available
Chemical FormulaC18H24O
Average Mass256.3890 Da
Monoisotopic Mass256.18272 Da
IUPAC Name(9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol
Traditional Name(9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C\C=C\C#CC#CCC=CCO
InChI Identifier
InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-10,16-17,19H,2-6,15,18H2,1H3/b8-7+,10-9+,17-16?
InChI KeyNSVMMMROPMMCOH-ZTXGYIFTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bupleurum longiradiatumLOTUS 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
logP5.27ChemAxon
pKa (Strongest Acidic)15.98ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity88.47 m³·mol⁻¹ChemAxon
Polarizability33.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]