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Showing NP-Card for Panaquinquecol 1 (NP0338290)

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Record Information
Version2.0
Created at2024-09-11 14:45:43 UTC
Updated at2024-09-11 14:45:43 UTC
NP-MRD IDNP0338290
Secondary Accession NumbersNone
Natural Product Identification
Common NamePanaquinquecol 1
Description Based on a literature review very few articles have been published on Panaquinquecol 1.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338290 (Panaquinquecol 1)


  Mrv2104 05262317172D          

 21 20  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.9059    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
    6.2901    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  3  0  0  0  0
 12  8  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
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3D MOL for NP0338290 (Panaquinquecol 1)

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3D SDF for NP0338290 (Panaquinquecol 1)

  Mrv2104 05262317172D          

 21 20  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.9059    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
    6.2901    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  3  0  0  0  0
 12  8  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3

> <INCHI_KEY>
QSLYECSTHSYXDL-UHFFFAOYNA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.419

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15223289393446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

> <JCHEM_LOGP>
3.9934193133333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.92779189665325

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.178665829604075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3182923523472376

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
87.92979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338290 (Panaquinquecol 1)
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PDB for NP0338290 (Panaquinquecol 1)
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      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.075   7.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.406   1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.742   7.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.407   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.741   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.074   7.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.408   7.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.408   9.391   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.072   2.461   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   21                                                            
CONECT    4    1    6                                                       
CONECT    5    2   16                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16    5   13   19                                                  
CONECT   17   14   18   20                                                  
CONECT   18   15   17   21                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21    3   18                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

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3D PDB for NP0338290 (Panaquinquecol 1)
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SMILES for NP0338290 (Panaquinquecol 1)
CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C
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INCHI for NP0338290 (Panaquinquecol 1)
InChI=1/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3
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SynonymsNot Available
Chemical FormulaC18H28O3
Average Mass292.4190 Da
Monoisotopic Mass292.20384 Da
IUPAC Name10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
Traditional Name10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CAS Registry NumberNot Available
SMILES
CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C
InChI Identifier
InChI=1/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3
InChI KeyQSLYECSTHSYXDL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.99ChemAxon
pKa (Strongest Acidic)13.18ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity87.93 m³·mol⁻¹ChemAxon
Polarizability36.15 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