Showing NP-Card for Falcarinolone (NP0048864)

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Record Information
Version2.0
Created at2022-03-17 21:03:24 UTC
Updated at2022-03-17 21:03:24 UTC
NP-MRD IDNP0048864
Secondary Accession NumbersNone
Natural Product Identification
Common NameFalcarinolone
DescriptionFalcarinolone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, falcarinolone is considered to be a fatty alcohol lipid molecule. Falcarinolone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Falcarinolone has been detected, but not quantified in, several different foods, such as caraway, fats and oils, herbs and spices, and root vegetables. Falcarinolone is found in Daucus carota and Eryngium dilatatum. This could make falcarinolone a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048864 (Falcarinolone)

  Mrv1652312151722462D          

 19 18  0  0  1  0            999 V2000
    5.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
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3D MOL for NP0048864 (Falcarinolone)

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3D SDF for NP0048864 (Falcarinolone)
  Mrv1652312151722462D          

 19 18  0  0  1  0            999 V2000
    5.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-

> <INCHI_KEY>
STNWZOBISHHDCD-UVTDQMKNSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08102827795187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.142455071999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23488123336914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5708629485243373

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.9341

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048864 (Falcarinolone)
Download
PDB for NP0048864 (Falcarinolone)
HEADER    PROTEIN                                 15-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-DEC-17         0                                  
HETATM    1  O   UNK     0       9.748   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      16.417   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.414  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.416   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.750   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.083   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.417   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.751   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.085   5.390   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    2   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0048864 (Falcarinolone)
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SMILES for NP0048864 (Falcarinolone)
CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C
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INCHI for NP0048864 (Falcarinolone)
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-
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View in JSmol
Synonyms
ValueSource
8-Hydroxy-1,9-heptadecadien-4,6-diyn-3-oneHMDB
Chemical FormulaC17H22O2
Average Mass258.3554 Da
Monoisotopic Mass258.16198 Da
IUPAC Name(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
Traditional Name(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CAS Registry Number18089-23-1
SMILES
CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C
InChI Identifier
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-
InChI KeySTNWZOBISHHDCD-UVTDQMKNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.7ALOGPS
logP5.14ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.93 m³·mol⁻¹ChemAxon
Polarizability32.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037645  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016761  
KNApSAcK IDNot Available
Chemspider ID4946280  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6442185  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References