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Showing NP-Card for 2-Pentadecylfuran (NP0338007)

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Record Information
Version2.0
Created at2024-09-11 13:25:43 UTC
Updated at2024-09-11 13:25:43 UTC
NP-MRD IDNP0338007
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Pentadecylfuran
Description2-Pentadecylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Pentadecylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Pentadecylfuran has been detected, but not quantified in, fruits. This could make 2-pentadecylfuran a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338007 (2-Pentadecylfuran)


  Mrv0541 05061307142D          

 20 20  0  0  0  0            999 V2000
    8.0906    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8939    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
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3D MOL for NP0338007 (2-Pentadecylfuran)

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3D SDF for NP0338007 (2-Pentadecylfuran)

  Mrv0541 05061307142D          

 20 20  0  0  0  0            999 V2000
    8.0906    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8939    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3

> <INCHI_KEY>
LSVQFJUSRLOULU-UHFFFAOYSA-N

> <FORMULA>
C19H34O

> <MOLECULAR_WEIGHT>
278.4727

> <EXACT_MASS>
278.26096571

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19042028736628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentadecylfuran

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
7.6149676993333335

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63862064474792

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
88.05810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentadecylfuran

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338007 (2-Pentadecylfuran)
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PDB for NP0338007 (2-Pentadecylfuran)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.102   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.436   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.770   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.103   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.437   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.771   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.104   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.438   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.772   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.105   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.439   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.773   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.107   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.440   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.545   7.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.774   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.514   8.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.775   6.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.108   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      35.269   6.470   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   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   19                                                       
CONECT   17   15   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   20                                                  
CONECT   20   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0338007 (2-Pentadecylfuran)
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SMILES for NP0338007 (2-Pentadecylfuran)
CCCCCCCCCCCCCCCC1=CC=CO1
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INCHI for NP0338007 (2-Pentadecylfuran)
InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3
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Synonyms
ValueSource
2-(Pentadecyl)-furanHMDB
Chemical FormulaC19H34O
Average Mass278.4727 Da
Monoisotopic Mass278.26097 Da
IUPAC Name2-pentadecylfuran
Traditional Name2-pentadecylfuran
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3
InChI KeyLSVQFJUSRLOULU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP8.76ALOGPS
logP7.61ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity88.06 m³·mol⁻¹ChemAxon
Polarizability38.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033609  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011697  
KNApSAcK IDNot Available
Chemspider ID157688  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181250  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available