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Showing NP-Card for Falcarindione (NP0047701)

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Record Information
Version2.0
Created at2022-03-17 20:44:31 UTC
Updated at2022-03-17 20:44:31 UTC
NP-MRD IDNP0047701
Secondary Accession NumbersNone
Natural Product Identification
Common NameFalcarindione
DescriptionFalcarindione belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Falcarindione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Falcarindione has been detected, but not quantified in, a few different foods, such as caraway, fats and oils, and herbs and spices. This could make falcarindione a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047701 (Falcarindione)


  Mrv0541 05061307172D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    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
    3.1895    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
    4.6184    1.8414    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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    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
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    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
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    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
  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
 12 11  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  2  0  0  0  0
 15 12  3  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  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
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3D MOL for NP0047701 (Falcarindione)

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3D SDF for NP0047701 (Falcarindione)

  Mrv0541 05061307172D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    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
    3.1895    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
    4.6184    1.8414    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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    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
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    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
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    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
  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
 12 11  1  0  0  0  0
 13 11  3  0  0  0  0
 14 10  2  0  0  0  0
 15 12  3  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  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047701

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+

> <INCHI_KEY>
WFXDNWZWONCJFS-GXDHUFHOSA-N

> <FORMULA>
C17H20O2

> <MOLECULAR_WEIGHT>
256.3395

> <EXACT_MASS>
256.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.459569921143732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.909820463999999

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.471253774870981

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
81.24249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047701 (Falcarindione)
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PDB for NP0047701 (Falcarindione)
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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.289  13.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.289  11.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.622  11.907   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      15.289   2.667   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    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   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 NP0047701 (Falcarindione)
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SMILES for NP0047701 (Falcarindione)
CCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C
Download
INCHI for NP0047701 (Falcarindione)
InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+
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View in JSmol
Synonyms
ValueSource
1,9-Heptadecadiene-4,6-diyne-3,8-dioneHMDB
Chemical FormulaC17H20O2
Average Mass256.3395 Da
Monoisotopic Mass256.14633 Da
IUPAC Name(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione
Traditional Name(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione
CAS Registry Number65892-84-4
SMILES
CCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C
InChI Identifier
InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+
InChI KeyWFXDNWZWONCJFS-GXDHUFHOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carum carviFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnones  
Alternative Parents
Substituents
  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.82ALOGPS
logP5.91ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.24 m³·mol⁻¹ChemAxon
Polarizability31.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033680  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011783  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15559226  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available