Np mrd loader

Showing NP-Card for Panaquinquecol 6 (NP0337202)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 09:48:19 UTC
Updated at2024-09-11 09:48:19 UTC
NP-MRD IDNP0337202
Secondary Accession NumbersNone
Natural Product Identification
Common NamePanaquinquecol 6
DescriptionPanaquinquecol 6 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Panaquinquecol 6.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337202 (Panaquinquecol 6)


  Mrv2104 05262312202D          

 23 23  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    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
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  3  0  0  0  0
 13  9  1  0  0  0  0
 14 11  3  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
Download

3D MOL for NP0337202 (Panaquinquecol 6)

Download
3D SDF for NP0337202 (Panaquinquecol 6)

  Mrv2104 05262312202D          

 23 23  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    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
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  3  0  0  0  0
 13  9  1  0  0  0  0
 14 11  3  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3

> <INCHI_KEY>
GWHBQXMCXHWXBO-UHFFFAOYNA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.413

> <EXACT_MASS>
318.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.528991477099964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate

> <JCHEM_LOGP>
4.034125645333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.702317906182703

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.202553961052631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5849967082732426

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
90.02749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337202 (Panaquinquecol 6)
Download
PDB for NP0337202 (Panaquinquecol 6)
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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.488  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.486  -7.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.154  -0.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.153  -1.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.819  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.487  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.486  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.486  -6.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.821  -0.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.819  -5.541   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.821   1.389   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.152  -5.541   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   15                                                            
CONECT    4    1    6                                                       
CONECT    5    2   16                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   16                                                       
CONECT   13    9   18                                                       
CONECT   14   11   17                                                       
CONECT   15    3   20   22                                                  
CONECT   16    5   12   21                                                  
CONECT   17   14   19   22                                                  
CONECT   18   13   19   23                                                  
CONECT   19   17   18   23                                                  
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   15   17                                                       
CONECT   23   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

Download
3D PDB for NP0337202 (Panaquinquecol 6)
Download
SMILES for NP0337202 (Panaquinquecol 6)
CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C
Download
INCHI for NP0337202 (Panaquinquecol 6)
InChI=1/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC19H26O4
Average Mass318.4130 Da
Monoisotopic Mass318.18311 Da
IUPAC Name1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate
Traditional Name1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C
InChI Identifier
InChI=1/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
InChI KeyGWHBQXMCXHWXBO-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Fatty alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP4.03ChemAxon
pKa (Strongest Acidic)13.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.06 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity90.03 m³·mol⁻¹ChemAxon
Polarizability37.53 ųChemAxon
Number of Rings1ChemAxon
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 References