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Showing NP-Card for 9-Pentadecene-12,14-diyne-1,11-diol (NP0335054)

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Record Information
Version2.0
Created at2024-09-10 23:41:39 UTC
Updated at2024-09-10 23:41:39 UTC
NP-MRD IDNP0335054
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-Pentadecene-12,14-diyne-1,11-diol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)


  Mrv2104 05262302132D          

 17 16  0  0  0  0            999 V2000
   10.1131   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -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
    2.9684    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
    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
    1.5395    0.4125    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    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
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  3  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)

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3D SDF for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)

  Mrv2104 05262302132D          

 17 16  0  0  0  0            999 V2000
   10.1131   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -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
    2.9684    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
    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
    1.5395    0.4125    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    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
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  3  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCC\C=C\C(O)C#CC#C

> <INCHI_IDENTIFIER>
InChI=1/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2/b13-10+

> <INCHI_KEY>
KIIGQXVIHZSFAX-JLHYYAGUNA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.216579358406086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-pentadec-9-en-12,14-diyne-1,11-diol

> <JCHEM_LOGP>
3.0363038983333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843942821991913

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643978037729337

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096607371

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
73.047

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-pentadec-9-en-12,14-diyne-1,11-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)
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PDB for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)
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      18.878  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.544  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.211  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876   0.770   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      14.877   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.543   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12    3   15                                                       
CONECT   13   10   15                                                       
CONECT   14   11   16                                                       
CONECT   15   12   13   17                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)
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SMILES for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)
OCCCCCCCC\C=C\C(O)C#CC#C
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INCHI for NP0335054 (9-Pentadecene-12,14-diyne-1,11-diol)
InChI=1/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2/b13-10+
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SynonymsNot Available
Chemical FormulaC15H22O2
Average Mass234.3390 Da
Monoisotopic Mass234.16198 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OCCCCCCCC\C=C\C(O)C#CC#C
InChI Identifier
InChI=1/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2/b13-10+
InChI KeyKIIGQXVIHZSFAX-JLHYYAGUNA-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
External LinksNot Available
References
General ReferencesNot Available