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Showing NP-Card for (all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol (NP0335770)

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Record Information
Version2.0
Created at2024-09-11 03:09:12 UTC
Updated at2024-09-11 03:09:12 UTC
NP-MRD IDNP0335770
Secondary Accession NumbersNone
Natural Product Identification
Common Name(all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol
Description Based on a literature review very few articles have been published on (all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)


  Mrv2104 05262305412D          

 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
   13.1921    3.4914    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
   12.4776    3.0789    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
    8.9052    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
    9.6197    2.2539    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
    3.9039    1.4289    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
    6.7618    1.4289    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
    4.6184    1.8414    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
   11.7631    3.4914    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
   11.7631    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  3  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
Download

3D MOL for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)

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3D SDF for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)

  Mrv2104 05262305412D          

 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
   13.1921    3.4914    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
   12.4776    3.0789    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
    8.9052    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
    9.6197    2.2539    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
    3.9039    1.4289    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
    6.7618    1.4289    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
    4.6184    1.8414    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
   11.7631    3.4914    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
   11.7631    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  3  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335770

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+

> <INCHI_KEY>
ADJNQGJVAJRCCO-KDFHGORWNA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38670804042753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

> <JCHEM_LOGP>
3.8572605633333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.795659909149027

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.184620230098904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759783557382154

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)
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PDB for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.625   6.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.292   5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.957   4.207   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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.291   4.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.624   5.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.958   6.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.958   8.057   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    5   14                                                       
CONECT   11    8   13                                                       
CONECT   12    9   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   17                                                       
CONECT   16    4   13   18                                                  
CONECT   17   14   15   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)
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SMILES for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)
CCCCCC(O)\C=C\C=C\C#CC#CC(O)C=C
Download
INCHI for NP0335770 ((all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol)
InChI=1/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H22O2
Average Mass258.3610 Da
Monoisotopic Mass258.16198 Da
IUPAC Name(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol
Traditional Name(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol
CAS Registry NumberNot Available
SMILES
CCCCCC(O)\C=C\C=C\C#CC#CC(O)C=C
InChI Identifier
InChI=1/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+
InChI KeyADJNQGJVAJRCCO-KDFHGORWNA-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
logP3.86ChemAxon
pKa (Strongest Acidic)13.18ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.9 m³·mol⁻¹ChemAxon
Polarizability32.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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